[[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate

C21H32N4O3 — CID 3094103

IUPAC[[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate
SMILESCC(CC(C)(C)N(C)C(=O)NC1CCCCC1)=NOC(=O)Nc1ccccc1
InChIInChI=1S/C21H32N4O3/c1-16(24-28-20(27)23-18-13-9-6-10-14-18)15-21(2,3)25(4)19(26)22-17-11-7-5-8-12-17/h6,9-10,13-14,17H,5,7-8,11-12,15H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyCEVYAXKXDOLPIL-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.75
Rot. Bonds6

About [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate

[[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate (PubChem CID 3094103) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate
PubChem CID3094103
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name[[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate
SMILESCC(CC(C)(C)N(C)C(=O)NC1CCCCC1)=NOC(=O)Nc1ccccc1
InChIInChI=1S/C21H32N4O3/c1-16(24-28-20(27)23-18-13-9-6-10-14-18)15-21(2,3)25(4)19(26)22-17-11-7-5-8-12-17/h6,9-10,13-14,17H,5,7-8,11-12,15H2,1-4H3,(H,22,26)(H,23,27)
InChIKeyCEVYAXKXDOLPIL-UHFFFAOYSA-N
XLogP4.75
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2-anilino-2-oxoethylidene)amino] N-cyclohexylcarbamate
CID 6883889
2-[(2-anilino-2-oxoethyl)-methylamino]-N-cyclohexylpropanamide
CID 86979720
[(E)-1-aminopropan-2-ylideneamino] N-cyclohexylcarbamate
CID 58684869
N-cyclohexyl-N'-phenyloxamide
CID 2271218
3-cyclohexyl-1-ethyl-1-phenylurea
CID 17371090
2-[cycloheptyl(methyl)amino]-N-phenylacetamide
CID 16577724
[4-(dimethylcarbamoylamino)phenyl] N-cyclohexylcarbamate
CID 165343962
N-cyclohexyl-2,2-dimethyl-N'-(4-phenylmethoxyphenyl)propanediamide
CID 108959064
2-(3-amino-2,2-dimethylpropyl)-1-cyclopentyl-3-phenylguanidine
CID 134111402
N-cyclohexyl-3,3-dimethyl-2-triphenylsilyloxybutanamide
CID 102046476
1-cycloheptyl-3-phenylthiourea
CID 4085620
tert-butyl N-[4-(cyclohexylamino)-2-methyl-4-oxo-2-phenylbutyl]-N-methylcarbamate
CID 155935100

Frequently Asked Questions

What is the IUPAC name of [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate?
The IUPAC name of [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate (CID 3094103) is [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate.
What is the SMILES notation for [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate?
The canonical SMILES for [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate is CC(CC(C)(C)N(C)C(=O)NC1CCCCC1)=NOC(=O)Nc1ccccc1.
What is the InChIKey of [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate?
The InChIKey is CEVYAXKXDOLPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-16(24-28-20(27)23-18-13-9-6-10-14-18)15-21(2,3)25(4)19(26)22-17-11-7-5-8-12-17/h6,9-10,13-14,17H,5,7-8,11-12,15H2,1-4H3,(H,22,26)(H,23,27).
What are the key properties of [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate?
[[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate has a molecular weight of 388.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[cyclohexylcarbamoyl(methyl)amino]-4-methylpentan-2-ylidene]amino] N-phenylcarbamate is sourced from PubChem (CID 3094103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).