N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide

C29H37N3O3 — CID 42776781

IUPACN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
SMILESCCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C29H37N3O3/c1-5-6-17-31(29(34)25-14-10-16-27(19-25)35-4)22-28(33)32(23(2)3)21-26-15-11-18-30(26)20-24-12-8-7-9-13-24/h7-16,18-19,23H,5-6,17,20-22H2,1-4H3
InChIKeyXWGGQRDVVTWTBB-UHFFFAOYSA-N
MW475.63 g/mol
LogP5.22
Rot. Bonds12

About N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide (PubChem CID 42776781) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
PubChem CID42776781
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC NameN-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
SMILESCCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)c1cccc(OC)c1
InChIInChI=1S/C29H37N3O3/c1-5-6-17-31(29(34)25-14-10-16-27(19-25)35-4)22-28(33)32(23(2)3)21-26-15-11-18-30(26)20-24-12-8-7-9-13-24/h7-16,18-19,23H,5-6,17,20-22H2,1-4H3
InChIKeyXWGGQRDVVTWTBB-UHFFFAOYSA-N
XLogP5.22
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 5026645
N-[(1-benzylpyrrol-2-yl)methyl]-3-methoxy-N-propan-2-ylbenzamide
CID 3550888
3-bromo-N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentylbenzamide
CID 42664520
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3975085
N-butyl-3-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42763013
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-cyclohexyl-3-methoxybenzamide
CID 42776780
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-methoxybenzamide
CID 4042213
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 42664361
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methoxy-N-propylbenzamide
CID 3947164
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-butyl-N-pentylbenzamide
CID 42771293
N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3968837

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide?
The IUPAC name of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide (CID 42776781) is N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide.
What is the SMILES notation for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide?
The canonical SMILES for N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide is CCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)c1cccc(OC)c1.
What is the InChIKey of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide?
The InChIKey is XWGGQRDVVTWTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-5-6-17-31(29(34)25-14-10-16-27(19-25)35-4)22-28(33)32(23(2)3)21-26-15-11-18-30(26)20-24-12-8-7-9-13-24/h7-16,18-19,23H,5-6,17,20-22H2,1-4H3.
What are the key properties of N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide?
N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-methoxybenzamide has a molecular weight of 475.63 g/mol, XLogP of 5.22, 12 rotatable bonds, 0 hydrogen bond donors, and 4 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-butyl-3-methoxybenzamide is sourced from PubChem (CID 42776781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).