N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide

C28H33N3O2 — CID 3440075

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)C2CC2)cc1
InChIInChI=1S/C28H33N3O2/c1-21(2)30(19-26-10-7-17-29(26)18-23-8-5-4-6-9-23)27(32)20-31(25-15-16-25)28(33)24-13-11-22(3)12-14-24/h4-14,17,21,25H,15-16,18-20H2,1-3H3
InChIKeyCMCVHQVIBSLDBR-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.89
Rot. Bonds9

About N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 3440075) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
PubChem CID3440075
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)C2CC2)cc1
InChIInChI=1S/C28H33N3O2/c1-21(2)30(19-26-10-7-17-29(26)18-23-8-5-4-6-9-23)27(32)20-31(25-15-16-25)28(33)24-13-11-22(3)12-14-24/h4-14,17,21,25H,15-16,18-20H2,1-3H3
InChIKeyCMCVHQVIBSLDBR-UHFFFAOYSA-N
XLogP4.89
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide
CID 42776780
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 1198554
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-4-fluorobenzamide
CID 810218
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methyl-N-propan-2-ylbenzamide
CID 42776847
4-fluoro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 42762727
(2R)-N-[(1-benzylpyrrol-2-yl)methyl]-2-chloro-N-cyclopropylpropanamide
CID 810234
N-[(1-benzylpyrrol-2-yl)methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 3915866
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-propan-2-ylcyclopentanecarboxamide
CID 42776764
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclohexylamino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 42664217
1-[(1-benzylpyrrol-2-yl)methyl]-3-(4-methylphenyl)-1-propan-2-ylurea
CID 3996330
2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylpropanamide
CID 42762771
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide (CID 3440075) is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)N(CC(=O)N(Cc2cccn2Cc2ccccc2)C(C)C)C2CC2)cc1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is CMCVHQVIBSLDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-21(2)30(19-26-10-7-17-29(26)18-23-8-5-4-6-9-23)27(32)20-31(25-15-16-25)28(33)24-13-11-22(3)12-14-24/h4-14,17,21,25H,15-16,18-20H2,1-3H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 443.59 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 3440075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).