benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate

C26H35N3O2 — CID 123991953

IUPACbenzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(N2CCCC(NC3CCCCC3NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C26H35N3O2/c1-20-13-15-23(16-14-20)29-17-7-10-22(18-29)27-24-11-5-6-12-25(24)28-26(30)31-19-21-8-3-2-4-9-21/h2-4,8-9,13-16,22,24-25,27H,5-7,10-12,17-19H2,1H3,(H,28,30)
InChIKeyYEKNNRWARCFQPC-UHFFFAOYSA-N
MW421.59 g/mol
LogP4.79
Rot. Bonds6

About benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate

benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate (PubChem CID 123991953) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
PubChem CID123991953
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Namebenzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
SMILESCc1ccc(N2CCCC(NC3CCCCC3NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C26H35N3O2/c1-20-13-15-23(16-14-20)29-17-7-10-22(18-29)27-24-11-5-6-12-25(24)28-26(30)31-19-21-8-3-2-4-9-21/h2-4,8-9,13-16,22,24-25,27H,5-7,10-12,17-19H2,1H3,(H,28,30)
InChIKeyYEKNNRWARCFQPC-UHFFFAOYSA-N
XLogP4.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl)methyl N-[(1R,2R)-2-[[(3S)-1-(4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamate
CID 86690219
benzyl N-[(1R,2R)-2-[(4-methylphenyl)sulfonylamino]cyclohexyl]carbamate
CID 50906329
N-benzyl-1-(4-methylphenyl)piperidin-3-amine
CID 83993791
benzyl N-[1-(5-methyl-2-pyridinyl)azetidin-3-yl]carbamate
CID 139373881
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442
1-[2-(hydroxymethyl)cyclohexyl]-3-(1-phenylpiperidin-3-yl)urea
CID 111631043
benzyl N-[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11425456
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate (CID 123991953) is benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate is Cc1ccc(N2CCCC(NC3CCCCC3NC(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate?
The InChIKey is YEKNNRWARCFQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-20-13-15-23(16-14-20)29-17-7-10-22(18-29)27-24-11-5-6-12-25(24)28-26(30)31-19-21-8-3-2-4-9-21/h2-4,8-9,13-16,22,24-25,27H,5-7,10-12,17-19H2,1H3,(H,28,30).
What are the key properties of benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate?
benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate has a molecular weight of 421.59 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[1-(4-methylphenyl)piperidin-3-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 123991953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).