N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide

C27H41N3O3 — CID 127041001

IUPACN-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H41N3O3/c1-8-27(9-2,23-14-12-21(30(23)10-3)25(32)29-16-15-28)20-11-13-22(19(4)17-20)33-18-24(31)26(5,6)7/h11-14,17H,8-10,15-16,18,28H2,1-7H3,(H,29,32)
InChIKeyAIHZCDALDCKFNK-UHFFFAOYSA-N
MW455.64 g/mol
LogP4.61
Rot. Bonds11

About N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide

N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide (PubChem CID 127041001) has the molecular formula C27H41N3O3 and a molecular weight of 455.64 g/mol. Its IUPAC name is N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
PubChem CID127041001
Molecular FormulaC27H41N3O3
Molecular Weight455.64 g/mol
Exact Mass455.31
IUPAC NameN-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide
SMILESCCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1
InChIInChI=1S/C27H41N3O3/c1-8-27(9-2,23-14-12-21(30(23)10-3)25(32)29-16-15-28)20-11-13-22(19(4)17-20)33-18-24(31)26(5,6)7/h11-14,17H,8-10,15-16,18,28H2,1-7H3,(H,29,32)
InChIKeyAIHZCDALDCKFNK-UHFFFAOYSA-N
XLogP4.61
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide (CID 127041001) is N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide is CCn1c(C(=O)NCCN)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1.
What is the InChIKey of N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
The InChIKey is AIHZCDALDCKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-8-27(9-2,23-14-12-21(30(23)10-3)25(32)29-16-15-28)20-11-13-22(19(4)17-20)33-18-24(31)26(5,6)7/h11-14,17H,8-10,15-16,18,28H2,1-7H3,(H,29,32).
What are the key properties of N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide?
N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide has a molecular weight of 455.64 g/mol, XLogP of 4.61, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-5-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-1-ethylpyrrole-2-carboxamide is sourced from PubChem (CID 127041001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).