1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea

C33H35N4O7P — CID 4137472

IUPAC1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea
SMILESCc1cc(C)cc(C(=O)N(NC(=O)NC(c2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccccc2)Oc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C33H35N4O7P/c1-23-19-24(2)21-26(20-23)31(38)36(33(3,4)5)35-32(39)34-30(25-13-12-14-27(22-25)37(40)41)45(42,43-28-15-8-6-9-16-28)44-29-17-10-7-11-18-29/h6-22,30H,1-5H3,(H2,34,35,39)
InChIKeyWOPIKGAJJWFHJE-UHFFFAOYSA-N
MW630.64 g/mol
LogP7.72
Rot. Bonds9

About 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea

1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea (PubChem CID 4137472) has the molecular formula C33H35N4O7P and a molecular weight of 630.64 g/mol. Its IUPAC name is 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea
PubChem CID4137472
Molecular FormulaC33H35N4O7P
Molecular Weight630.64 g/mol
Exact Mass630.22
IUPAC Name1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea
SMILESCc1cc(C)cc(C(=O)N(NC(=O)NC(c2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccccc2)Oc2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C33H35N4O7P/c1-23-19-24(2)21-26(20-23)31(38)36(33(3,4)5)35-32(39)34-30(25-13-12-14-27(22-25)37(40)41)45(42,43-28-15-8-6-9-16-28)44-29-17-10-7-11-18-29/h6-22,30H,1-5H3,(H2,34,35,39)
InChIKeyWOPIKGAJJWFHJE-UHFFFAOYSA-N
XLogP7.72
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 57.72
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea 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

N-[[4-(dimethylamino)phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 3616918
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-nitrobenzohydrazide
CID 69296103
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
CID 95091752
2,2,2-trichloro-N-[(3-methylphenyl)-(3-nitrophenoxy)methyl]acetamide
CID 45155607
benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate
CID 155527418
N-[(R)-[4-[bis(2-chloroethyl)amino]phenyl]-diphenoxyphosphorylmethyl]-3-nitroaniline
CID 98536281
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl] acetate
CID 19367923
methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
CID 155519810
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea (CID 4137472) is 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea is Cc1cc(C)cc(C(=O)N(NC(=O)NC(c2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccccc2)Oc2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea?
The InChIKey is WOPIKGAJJWFHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N4O7P/c1-23-19-24(2)21-26(20-23)31(38)36(33(3,4)5)35-32(39)34-30(25-13-12-14-27(22-25)37(40)41)45(42,43-28-15-8-6-9-16-28)44-29-17-10-7-11-18-29/h6-22,30H,1-5H3,(H2,34,35,39).
What are the key properties of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea?
1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea has a molecular weight of 630.64 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-[diphenoxyphosphoryl-(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 4137472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).