N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide

C25H29N5O4 — CID 42767507

IUPACN-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N5O4/c1-19(2)29(25(32)26-21-11-13-22(14-12-21)30(33)34)18-24(31)28(16-20-8-5-4-6-9-20)17-23-10-7-15-27(23)3/h4-15,19H,16-18H2,1-3H3,(H,26,32)
InChIKeyLYWKORPPARUVPU-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.40
Rot. Bonds9

About N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide

N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide (PubChem CID 42767507) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
PubChem CID42767507
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC NameN-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H29N5O4/c1-19(2)29(25(32)26-21-11-13-22(14-12-21)30(33)34)18-24(31)28(16-20-8-5-4-6-9-20)17-23-10-7-15-27(23)3/h4-15,19H,16-18H2,1-3H3,(H,26,32)
InChIKeyLYWKORPPARUVPU-UHFFFAOYSA-N
XLogP4.40
TPSA100.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3397911
N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42771398
N-benzyl-2-[(3-bromophenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1057043
2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5145339
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 1057025
N-benzyl-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4043329
2-[cyclohexyl-[(4-nitrophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3360064
N-(2-methoxyethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4660693
N-benzyl-2-[(4-methylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768059
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]propanamide
CID 7296721
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 1059578
N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4538535

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide?
The IUPAC name of N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide (CID 42767507) is N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide.
What is the SMILES notation for N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide?
The canonical SMILES for N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide is CC(C)N(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide?
The InChIKey is LYWKORPPARUVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-19(2)29(25(32)26-21-11-13-22(14-12-21)30(33)34)18-24(31)28(16-20-8-5-4-6-9-20)17-23-10-7-15-27(23)3/h4-15,19H,16-18H2,1-3H3,(H,26,32).
What are the key properties of N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide?
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide has a molecular weight of 463.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 42767507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).