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

C21H24N4O4 — CID 27521993

IUPAC1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea
SMILESCC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O4/c1-21(2,3)14-9-7-13(8-10-14)17-12-18(17)19(26)23-24-20(27)22-15-5-4-6-16(11-15)25(28)29/h4-11,17-18H,12H2,1-3H3,(H,23,26)(H2,22,24,27)/t17-,18-/m1/s1
InChIKeyKTYWQTOLUOFZDX-QZTJIDSGSA-N
MW396.45 g/mol
LogP3.85
Rot. Bonds4

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

1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea (PubChem CID 27521993) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea
PubChem CID27521993
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea
SMILESCC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N4O4/c1-21(2,3)14-9-7-13(8-10-14)17-12-18(17)19(26)23-24-20(27)22-15-5-4-6-16(11-15)25(28)29/h4-11,17-18H,12H2,1-3H3,(H,23,26)(H2,22,24,27)/t17-,18-/m1/s1
InChIKeyKTYWQTOLUOFZDX-QZTJIDSGSA-N
XLogP3.85
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(3-nitrophenyl)-3-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]urea
CID 27518401
trans-(1R,2R)-2-(3,5-dichlorophenyl)-N-(3-nitrophenyl)cyclopropane-1-carboxamide
CID 96564704
trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]cyclopropane-1-carboxamide
CID 41290526
1-[[(1S,2R)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(2,4-dimethoxyphenyl)urea
CID 7477348
1-(4-tert-butylbenzoyl)-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 126057580
2-[2-[(3-nitrophenyl)carbamoyl]hydrazinyl]-2-oxoacetamide
CID 5073595
4-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-N-(3-nitrophenyl)benzamide
CID 38763493
1-(3-nitrophenyl)-3-(trifluoromethyl)urea
CID 108865882
1-(3-methylphenyl)-3-[[(1S,2S)-2-(4-methylphenyl)cyclopropanecarbonyl]amino]thiourea
CID 843482
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
N-(3-nitrophenyl)-2,2-diphenylpropanamide
CID 766973
cis-(1R,2S)-2-(3-nitrophenyl)cyclopropane-1-carbohydrazide
CID 139349738

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea (CID 27521993) is 1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea is CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea?
The InChIKey is KTYWQTOLUOFZDX-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-21(2,3)14-9-7-13(8-10-14)17-12-18(17)19(26)23-24-20(27)22-15-5-4-6-16(11-15)25(28)29/h4-11,17-18H,12H2,1-3H3,(H,23,26)(H2,22,24,27)/t17-,18-/m1/s1.
What are the key properties of 1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea?
1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea has a molecular weight of 396.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S)-2-(4-tert-butylphenyl)cyclopropanecarbonyl]amino]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 27521993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).