(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate

C27H34N4O2 — CID 86690219

IUPAC(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
SMILESCc1cccc(COC(=O)N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C#N)cc3)C2)c1
InChIInChI=1S/C27H34N4O2/c1-20-6-4-7-22(16-20)19-33-27(32)30-26-10-3-2-9-25(26)29-23-8-5-15-31(18-23)24-13-11-21(17-28)12-14-24/h4,6-7,11-14,16,23,25-26,29H,2-3,5,8-10,15,18-19H2,1H3,(H,30,32)/t23-,25+,26+/m0/s1
InChIKeyPWIYIHITLZXZEA-SKBVVQJISA-N
MW446.60 g/mol
LogP4.66
Rot. Bonds6

About (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate

(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate (PubChem CID 86690219) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Name(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
PubChem CID86690219
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
SMILESCc1cccc(COC(=O)N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C#N)cc3)C2)c1
InChIInChI=1S/C27H34N4O2/c1-20-6-4-7-22(16-20)19-33-27(32)30-26-10-3-2-9-25(26)29-23-8-5-15-31(18-23)24-13-11-21(17-28)12-14-24/h4,6-7,11-14,16,23,25-26,29H,2-3,5,8-10,15,18-19H2,1H3,(H,30,32)/t23-,25+,26+/m0/s1
InChIKeyPWIYIHITLZXZEA-SKBVVQJISA-N
XLogP4.66
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate?
The IUPAC name of (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate (CID 86690219) is (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate is Cc1cccc(COC(=O)N[C@@H]2CCCC[C@H]2N[C@H]2CCCN(c3ccc(C#N)cc3)C2)c1.
What is the InChIKey of (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate?
The InChIKey is PWIYIHITLZXZEA-SKBVVQJISA-N. The full InChI is InChI=1S/C27H34N4O2/c1-20-6-4-7-22(16-20)19-33-27(32)30-26-10-3-2-9-25(26)29-23-8-5-15-31(18-23)24-13-11-21(17-28)12-14-24/h4,6-7,11-14,16,23,25-26,29H,2-3,5,8-10,15,18-19H2,1H3,(H,30,32)/t23-,25+,26+/m0/s1.
What are the key properties of (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate?
(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate has a molecular weight of 446.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 86690219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).