1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea

C23H29N3O4 — CID 7477348

IUPAC1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)15-8-6-14(7-9-15)17-13-18(17)21(27)25-26-22(28)24-19-11-10-16(29-4)12-20(19)30-5/h6-12,17-18H,13H2,1-5H3,(H,25,27)(H2,24,26,28)/t17-,18-/m0/s1
InChIKeyDRQVCBDHIVFVIS-ROUUACIJSA-N
MW411.50 g/mol
LogP3.96
Rot. Bonds5

About 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea

1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 7477348) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea
PubChem CID7477348
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NNC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C23H29N3O4/c1-23(2,3)15-8-6-14(7-9-15)17-13-18(17)21(27)25-26-22(28)24-19-11-10-16(29-4)12-20(19)30-5/h6-12,17-18H,13H2,1-5H3,(H,25,27)(H2,24,26,28)/t17-,18-/m0/s1
InChIKeyDRQVCBDHIVFVIS-ROUUACIJSA-N
XLogP3.96
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-N-(5-chloro-2,4-dimethoxyphenyl)cyclopropane-1-carboxamide
CID 2933931
1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea
CID 27521993
cis-(1R,2S)-N-(4-fluoro-2-methoxyphenyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 32611358
N-(2-chloro-4-methoxyphenyl)-2-phenylcyclopropane-1-carboxamide
CID 86857978
1-(2,4-difluorophenyl)-3-[[(1S,2R)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]urea
CID 27518691
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
N-[2-methoxy-4-[3-methoxy-4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 3698096
N-(4,5-dimethoxy-2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134009885
N-(2,4-dimethoxyphenyl)-2,2-diphenylpropanamide
CID 98656477
cis-(1S,2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-methylcyclopropane-1-carboxamide
CID 7028753
6-[(2,4-dimethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17379150
2-N-(2,4-dimethoxyphenyl)-1-N-(3,5-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141778

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea (CID 7477348) is 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NNC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)c(OC)c1.
What is the InChIKey of 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea?
The InChIKey is DRQVCBDHIVFVIS-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)15-8-6-14(7-9-15)17-13-18(17)21(27)25-26-22(28)24-19-11-10-16(29-4)12-20(19)30-5/h6-12,17-18H,13H2,1-5H3,(H,25,27)(H2,24,26,28)/t17-,18-/m0/s1.
What are the key properties of 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea?
1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 411.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 7477348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).