2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide

C27H28N4O7 — CID 70106702

IUPAC2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide
SMILESCOc1cc(C(C)=O)c(C(CCc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)C(N)=O)cc1OC
InChIInChI=1S/C27H28N4O7/c1-16(32)22-14-24(37-2)25(38-3)15-23(22)21(26(28)33)13-6-17-4-7-18(8-5-17)29-27(34)30-19-9-11-20(12-10-19)31(35)36/h4-5,7-12,14-15,21H,6,13H2,1-3H3,(H2,28,33)(H2,29,30,34)
InChIKeyVNUGTWDCMDBVCA-UHFFFAOYSA-N
MW520.54 g/mol
LogP4.66
Rot. Bonds11

About 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide

2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide (PubChem CID 70106702) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide.

Molecular Properties

Compound Name2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide
PubChem CID70106702
Molecular FormulaC27H28N4O7
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC Name2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide
SMILESCOc1cc(C(C)=O)c(C(CCc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)C(N)=O)cc1OC
InChIInChI=1S/C27H28N4O7/c1-16(32)22-14-24(37-2)25(38-3)15-23(22)21(26(28)33)13-6-17-4-7-18(8-5-17)29-27(34)30-19-9-11-20(12-10-19)31(35)36/h4-5,7-12,14-15,21H,6,13H2,1-3H3,(H2,28,33)(H2,29,30,34)
InChIKeyVNUGTWDCMDBVCA-UHFFFAOYSA-N
XLogP4.66
TPSA162.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70106978
2-(2-acetyl-4,5-dimethoxyphenyl)-3-[4-[(3-aminophenyl)carbamoylamino]phenyl]propanamide
CID 70105819
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70104495
2-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-aminophenyl)carbamoylamino]phenyl]propanamide
CID 70106960
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 11191374
4,5-dimethoxy-2-[3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanoylamino]benzamide
CID 70106322
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
[4-[3-(2-acetyl-4,5-dimethoxyanilino)-3-oxopropyl]phenyl]carbamic acid
CID 70105532
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966283
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-nitrophenoxy)propanamide
CID 17374683

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide?
The IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide (CID 70106702) is 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide.
What is the SMILES notation for 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide?
The canonical SMILES for 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide is COc1cc(C(C)=O)c(C(CCc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)C(N)=O)cc1OC.
What is the InChIKey of 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide?
The InChIKey is VNUGTWDCMDBVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7/c1-16(32)22-14-24(37-2)25(38-3)15-23(22)21(26(28)33)13-6-17-4-7-18(8-5-17)29-27(34)30-19-9-11-20(12-10-19)31(35)36/h4-5,7-12,14-15,21H,6,13H2,1-3H3,(H2,28,33)(H2,29,30,34).
What are the key properties of 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide?
2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide has a molecular weight of 520.54 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide is sourced from PubChem (CID 70106702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).