N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate

C69H71BrN6O10 — CID 163877502

IUPACN-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate
SMILESBrCC1CC1.CCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)[nH]1.CCOC(=O)c1ccc(C(=O)O)[nH]1.O=C(O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)n1CC1CC1.c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C23H22N2O3.C21H20N2O3.C13H13N.C8H9NO4.C4H7Br/c26-22(20-13-14-21(23(27)28)25(20)16-18-11-12-18)24(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17;1-2-26-21(25)19-14-13-18(22-19)20(24)23(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-2-13-8(12)6-4-3-5(9-6)7(10)11;5-3-4-1-2-4/h1-10,13-14,18H,11-12,15-16H2,(H,27,28);3-14,22H,2,15H2,1H3;1-10,14H,11H2;3-4,9H,2H2,1H3,(H,10,11);4H,1-3H2
InChIKeyPQEUXPLXLGGKLV-UHFFFAOYSA-N
MW1224.26 g/mol
LogP14.46
Rot. Bonds20

About N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate

N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 163877502) has the molecular formula C69H71BrN6O10 and a molecular weight of 1224.26 g/mol. Its IUPAC name is N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound NameN-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate
PubChem CID163877502
Molecular FormulaC69H71BrN6O10
Molecular Weight1224.26 g/mol
Exact Mass1222.44
IUPAC NameN-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate
SMILESBrCC1CC1.CCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)[nH]1.CCOC(=O)c1ccc(C(=O)O)[nH]1.O=C(O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)n1CC1CC1.c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C23H22N2O3.C21H20N2O3.C13H13N.C8H9NO4.C4H7Br/c26-22(20-13-14-21(23(27)28)25(20)16-18-11-12-18)24(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17;1-2-26-21(25)19-14-13-18(22-19)20(24)23(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-2-13-8(12)6-4-3-5(9-6)7(10)11;5-3-4-1-2-4/h1-10,13-14,18H,11-12,15-16H2,(H,27,28);3-14,22H,2,15H2,1H3;1-10,14H,11H2;3-4,9H,2H2,1H3,(H,10,11);4H,1-3H2
InChIKeyPQEUXPLXLGGKLV-UHFFFAOYSA-N
XLogP14.46
TPSA216.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.26
LogP ≤ 514.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

1-(bromomethyl)-4-fluorobenzene;ethyl 1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;1-[(4-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 157088586
N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate;methane
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bis(N-benzyl-1H-indole-2-carboxamide);ethane;1H-indole-2-carboxylic acid;methane;methanol;methoxymethane;phenylmethanamine
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CID 159954834
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Frequently Asked Questions

What is the IUPAC name of N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate (CID 163877502) is N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate is BrCC1CC1.CCOC(=O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)[nH]1.CCOC(=O)c1ccc(C(=O)O)[nH]1.O=C(O)c1ccc(C(=O)N(Cc2ccccc2)c2ccccc2)n1CC1CC1.c1ccc(CNc2ccccc2)cc1.
What is the InChIKey of N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is PQEUXPLXLGGKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3.C21H20N2O3.C13H13N.C8H9NO4.C4H7Br/c26-22(20-13-14-21(23(27)28)25(20)16-18-11-12-18)24(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17;1-2-26-21(25)19-14-13-18(22-19)20(24)23(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16;1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-2-13-8(12)6-4-3-5(9-6)7(10)11;5-3-4-1-2-4/h1-10,13-14,18H,11-12,15-16H2,(H,27,28);3-14,22H,2,15H2,1H3;1-10,14H,11H2;3-4,9H,2H2,1H3,(H,10,11);4H,1-3H2.
What are the key properties of N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate?
N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 1224.26 g/mol, XLogP of 14.46, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylaniline;5-[benzyl(phenyl)carbamoyl]-1-(cyclopropylmethyl)pyrrole-2-carboxylic acid;bromomethylcyclopropane;5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid;ethyl 5-[benzyl(phenyl)carbamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 163877502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).