N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide

C30H39N3O4 — CID 4283219

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CC(C)C)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C30H39N3O4/c1-24(2)20-33(29(34)19-25-12-14-28(37-4)15-13-25)23-30(35)32(17-18-36-3)22-27-11-8-16-31(27)21-26-9-6-5-7-10-26/h5-16,24H,17-23H2,1-4H3
InChIKeyCYXBBJXXUMZFPA-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.25
Rot. Bonds14

About N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide (PubChem CID 4283219) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide
PubChem CID4283219
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide
SMILESCOCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CC(C)C)C(=O)Cc1ccc(OC)cc1
InChIInChI=1S/C30H39N3O4/c1-24(2)20-33(29(34)19-25-12-14-28(37-4)15-13-25)23-30(35)32(17-18-36-3)22-27-11-8-16-31(27)21-26-9-6-5-7-10-26/h5-16,24H,17-23H2,1-4H3
InChIKeyCYXBBJXXUMZFPA-UHFFFAOYSA-N
XLogP4.25
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[acetyl(2-methylpropyl)amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 4306873
N-(2-methoxyethyl)-2-(4-methoxyphenyl)-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 42663070
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-(4-methoxyphenyl)acetamide
CID 42767428
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(3-methylbutyl)butanamide
CID 5037197
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-N-(3-methylbutyl)thiophene-2-carboxamide
CID 3938996
2-[acetyl-[(2S)-butan-2-yl]amino]-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)acetamide
CID 7226730
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 3269455
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylpropanamide
CID 42776826
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085
N-[(1-benzylpyrrol-2-yl)methyl]-2,2-dichloro-N-(2-methoxyethyl)acetamide
CID 42762712
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 5026645
(3R)-N-[(1-benzylpyrrol-2-yl)methyl]-N-(2-methoxyethyl)-3,5,5-trimethylhexanamide
CID 7414262

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide (CID 4283219) is N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide is COCCN(Cc1cccn1Cc1ccccc1)C(=O)CN(CC(C)C)C(=O)Cc1ccc(OC)cc1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide?
The InChIKey is CYXBBJXXUMZFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-24(2)20-33(29(34)19-25-12-14-28(37-4)15-13-25)23-30(35)32(17-18-36-3)22-27-11-8-16-31(27)21-26-9-6-5-7-10-26/h5-16,24H,17-23H2,1-4H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide has a molecular weight of 505.66 g/mol, XLogP of 4.25, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-benzylpyrrol-2-yl)methyl-(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 4283219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).