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

C26H26N4O7 — CID 70106978

IUPACN-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
SMILESCOc1cc(NC(=O)C(C)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)c(C(C)=O)cc1OC
InChIInChI=1S/C26H26N4O7/c1-15(25(32)29-22-14-24(37-4)23(36-3)13-21(22)16(2)31)17-5-7-18(8-6-17)27-26(33)28-19-9-11-20(12-10-19)30(34)35/h5-15H,1-4H3,(H,29,32)(H2,27,28,33)
InChIKeyFCMNTHJTMPCWPP-UHFFFAOYSA-N
MW506.52 g/mol
LogP5.20
Rot. Bonds9

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

N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide (PubChem CID 70106978) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
PubChem CID70106978
Molecular FormulaC26H26N4O7
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC NameN-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
SMILESCOc1cc(NC(=O)C(C)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)c(C(C)=O)cc1OC
InChIInChI=1S/C26H26N4O7/c1-15(25(32)29-22-14-24(37-4)23(36-3)13-21(22)16(2)31)17-5-7-18(8-6-17)27-26(33)28-19-9-11-20(12-10-19)30(34)35/h5-15H,1-4H3,(H,29,32)(H2,27,28,33)
InChIKeyFCMNTHJTMPCWPP-UHFFFAOYSA-N
XLogP5.20
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.20
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'}

Analyze N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
CID 1313519
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 70104495
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
2-(2-acetyl-4,5-dimethoxyphenyl)-4-[4-[(4-nitrophenyl)carbamoylamino]phenyl]butanamide
CID 70106702
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-nitrophenyl)propanamide
CID 2944518
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[4-[(2-nitrophenyl)carbamoylamino]phenyl]propanamide
CID 11191374
ethyl 4-ethoxy-5-methoxy-2-[2-[4-(phenylcarbamoylamino)phenyl]propanoylamino]benzoate
CID 70107357
N-(2-acetyl-4,5-dimethoxyphenyl)-2-methylpropanamide
CID 70092647
1-(5-chloro-2-methoxyphenyl)-3-(4-nitrophenyl)urea
CID 108875489
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782119

Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide?
The IUPAC name of N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide (CID 70106978) is N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide.
What is the SMILES notation for N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide?
The canonical SMILES for N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide is COc1cc(NC(=O)C(C)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)c(C(C)=O)cc1OC.
What is the InChIKey of N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide?
The InChIKey is FCMNTHJTMPCWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-15(25(32)29-22-14-24(37-4)23(36-3)13-21(22)16(2)31)17-5-7-18(8-6-17)27-26(33)28-19-9-11-20(12-10-19)30(34)35/h5-15H,1-4H3,(H,29,32)(H2,27,28,33).
What are the key properties of N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide?
N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide has a molecular weight of 506.52 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-4,5-dimethoxyphenyl)-2-[4-[(4-nitrophenyl)carbamoylamino]phenyl]propanamide is sourced from PubChem (CID 70106978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).