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

C25H27N5O4 — CID 3397911

IUPACN-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCn1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C25H27N5O4/c1-27-15-5-8-23(27)17-28(16-19-6-3-2-4-7-19)24(31)18-29(21-13-14-21)25(32)26-20-9-11-22(12-10-20)30(33)34/h2-12,15,21H,13-14,16-18H2,1H3,(H,26,32)
InChIKeyGPHXCVRAGWFILS-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.16
Rot. Bonds9

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

N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 3397911) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID3397911
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC NameN-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCn1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC1
InChIInChI=1S/C25H27N5O4/c1-27-15-5-8-23(27)17-28(16-19-6-3-2-4-7-19)24(31)18-29(21-13-14-21)25(32)26-20-9-11-22(12-10-20)30(33)34/h2-12,15,21H,13-14,16-18H2,1H3,(H,26,32)
InChIKeyGPHXCVRAGWFILS-UHFFFAOYSA-N
XLogP4.16
TPSA100.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.16
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-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42767507
2-[cyclohexyl-[(4-nitrophenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3360064
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-3-nitrobenzamide
CID 1057129
1-cyclopropyl-3-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42760040
N-benzyl-2-[(4-methylphenyl)carbamoyl-propylamino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768059
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-nitro-N-propylbenzamide
CID 4044009
N-benzyl-2-[cyclopropyl-[(4-methylphenyl)carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 46114415
N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42771398
2-[butan-2-yl-[(4-nitrophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5145339
2-[cyclopropyl-[(3,4-dichlorophenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3935358
2-[(3-chloro-4-methylphenyl)carbamoyl-cyclopropylamino]-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 1200654
2-[cyclopropyl-[(2-methylphenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3603833

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 3397911) is N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is Cn1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C1CC1.
What is the InChIKey of N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is GPHXCVRAGWFILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-27-15-5-8-23(27)17-28(16-19-6-3-2-4-7-19)24(31)18-29(21-13-14-21)25(32)26-20-9-11-22(12-10-20)30(33)34/h2-12,15,21H,13-14,16-18H2,1H3,(H,26,32).
What are the key properties of N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 461.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[cyclopropyl-[(4-nitrophenyl)carbamoyl]amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 3397911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).