N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide

C32H42N4O4 — CID 5169582

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CCN1CCOCC1)C(=O)CCc1ccccc1
InChIInChI=1S/C32H42N4O4/c1-39-22-21-36(26-30-13-8-16-34(30)25-29-11-6-3-7-12-29)32(38)27-35(18-17-33-19-23-40-24-20-33)31(37)15-14-28-9-4-2-5-10-28/h2-13,16H,14-15,17-27H2,1H3
InChIKeyOHSCYIJKYVEXEP-UHFFFAOYSA-N
MW546.71 g/mol
LogP3.31
Rot. Bonds15

About N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide (PubChem CID 5169582) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
PubChem CID5169582
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CCN1CCOCC1)C(=O)CCc1ccccc1
InChIInChI=1S/C32H42N4O4/c1-39-22-21-36(26-30-13-8-16-34(30)25-29-11-6-3-7-12-29)32(38)27-35(18-17-33-19-23-40-24-20-33)31(37)15-14-28-9-4-2-5-10-28/h2-13,16H,14-15,17-27H2,1H3
InChIKeyOHSCYIJKYVEXEP-UHFFFAOYSA-N
XLogP3.31
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 42776826
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 3903306
2-[acetyl(2-methylpropyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 4306873
N-[(1-benzylpyrrol-2-yl)methyl]-N-butyl-3-phenylpropanamide
CID 3680724
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-bromo-N-(2-methoxyethyl)benzamide
CID 42776833
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 5037197
N-[(1-benzylpyrrol-2-yl)methyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide
CID 42762712
N-(3-methoxypropyl)-3-phenyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 42763467
N-[2-[(1-benzylpyrrol-2-yl)methyl-cyclopropylamino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 3426119
2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 7226730
(3R)-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 7414262
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-propan-2-ylfuran-2-carboxamide
CID 3566548

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide (CID 5169582) is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide is COCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CCN1CCOCC1)C(=O)CCc1ccccc1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
The InChIKey is OHSCYIJKYVEXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-39-22-21-36(26-30-13-8-16-34(30)25-29-11-6-3-7-12-29)32(38)27-35(18-17-33-19-23-40-24-20-33)31(37)15-14-28-9-4-2-5-10-28/h2-13,16H,14-15,17-27H2,1H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide has a molecular weight of 546.71 g/mol, XLogP of 3.31, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-phenylpropanamide is sourced from PubChem (CID 5169582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).