benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

C29H38N2O4 — CID 10345017

IUPACbenzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(CC2CCC(NC(=O)OCc3ccccc3)CC2)CC1)OCc1ccccc1
InChIInChI=1S/C29H38N2O4/c32-28(34-20-24-7-3-1-4-8-24)30-26-15-11-22(12-16-26)19-23-13-17-27(18-14-23)31-29(33)35-21-25-9-5-2-6-10-25/h1-10,22-23,26-27H,11-21H2,(H,30,32)(H,31,33)
InChIKeyIBBRIKFLHCSOTP-UHFFFAOYSA-N
MW478.63 g/mol
LogP6.35
Rot. Bonds8

About benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate

benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (PubChem CID 10345017) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
PubChem CID10345017
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Namebenzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
SMILESO=C(NC1CCC(CC2CCC(NC(=O)OCc3ccccc3)CC2)CC1)OCc1ccccc1
InChIInChI=1S/C29H38N2O4/c32-28(34-20-24-7-3-1-4-8-24)30-26-15-11-22(12-16-26)19-23-13-17-27(18-14-23)31-29(33)35-21-25-9-5-2-6-10-25/h1-10,22-23,26-27H,11-21H2,(H,30,32)(H,31,33)
InChIKeyIBBRIKFLHCSOTP-UHFFFAOYSA-N
XLogP6.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
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CID 66569099
benzyl N-cyclobutylcarbamate;carbonic acid
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2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
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benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate
CID 87766641
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-[5-(cyclopropylmethyl)-1-propan-2-ylpiperidin-3-yl]carbamate
CID 112544983
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate (CID 10345017) is benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is O=C(NC1CCC(CC2CCC(NC(=O)OCc3ccccc3)CC2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
The InChIKey is IBBRIKFLHCSOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4/c32-28(34-20-24-7-3-1-4-8-24)30-26-15-11-22(12-16-26)19-23-13-17-27(18-14-23)31-29(33)35-21-25-9-5-2-6-10-25/h1-10,22-23,26-27H,11-21H2,(H,30,32)(H,31,33).
What are the key properties of benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate?
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate has a molecular weight of 478.63 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 10345017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).