methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate

C24H33N3O4 — CID 154633975

IUPACmethyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C#N)(Nc2ccc(C3CCC(NC(=O)OC(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C24H33N3O4/c1-23(2,3)31-22(29)26-19-9-5-16(6-10-19)17-7-11-20(12-8-17)27-24(15-25)13-18(14-24)21(28)30-4/h7-8,11-12,16,18-19,27H,5-6,9-10,13-14H2,1-4H3,(H,26,29)
InChIKeyAFEJKZVPMXOXMW-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.49
Rot. Bonds5

About methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate

methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate (PubChem CID 154633975) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate
PubChem CID154633975
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Namemethyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(C#N)(Nc2ccc(C3CCC(NC(=O)OC(C)(C)C)CC3)cc2)C1
InChIInChI=1S/C24H33N3O4/c1-23(2,3)31-22(29)26-19-9-5-16(6-10-19)17-7-11-20(12-8-17)27-24(15-25)13-18(14-24)21(28)30-4/h7-8,11-12,16,18-19,27H,5-6,9-10,13-14H2,1-4H3,(H,26,29)
InChIKeyAFEJKZVPMXOXMW-UHFFFAOYSA-N
XLogP4.49
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate 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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
tert-butyl N-[4-(4-carbamoyloxyphenyl)cyclohexyl]carbamate
CID 174567449
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
CID 103718800
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
CID 71758365
tert-butyl N-(3,3-dimethoxycyclobutyl)carbamate
CID 142054635
trans-methyl (1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 140874834
tert-butyl N-[3-[[2-(4-cyclopropylphenyl)acetyl]amino]azetidin-1-yl]carbamate
CID 153395185
tert-butyl N-(4-hydroxy-4-phenylcyclohexyl)carbamate
CID 142554256
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate (CID 154633975) is methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate is COC(=O)C1CC(C#N)(Nc2ccc(C3CCC(NC(=O)OC(C)(C)C)CC3)cc2)C1.
What is the InChIKey of methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate?
The InChIKey is AFEJKZVPMXOXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-23(2,3)31-22(29)26-19-9-5-16(6-10-19)17-7-11-20(12-8-17)27-24(15-25)13-18(14-24)21(28)30-4/h7-8,11-12,16,18-19,27H,5-6,9-10,13-14H2,1-4H3,(H,26,29).
What are the key properties of methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate?
methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate has a molecular weight of 427.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate is sourced from PubChem (CID 154633975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).