benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate

C21H29N3O3 — CID 87876845

IUPACbenzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate
SMILESCC(C)CCN(C#N)C(=O)C1CCCCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O3/c1-16(2)12-13-24(15-22)20(25)18-10-6-7-11-19(18)23-21(26)27-14-17-8-4-3-5-9-17/h3-5,8-9,16,18-19H,6-7,10-14H2,1-2H3,(H,23,26)
InChIKeyFJAMSEGRINQSAJ-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.83
Rot. Bonds7

About benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate

benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate (PubChem CID 87876845) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate
PubChem CID87876845
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Namebenzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate
SMILESCC(C)CCN(C#N)C(=O)C1CCCCC1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29N3O3/c1-16(2)12-13-24(15-22)20(25)18-10-6-7-11-19(18)23-21(26)27-14-17-8-4-3-5-9-17/h3-5,8-9,16,18-19H,6-7,10-14H2,1-2H3,(H,23,26)
InChIKeyFJAMSEGRINQSAJ-UHFFFAOYSA-N
XLogP3.83
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(1R)-2-[[(R)-cyano(phenyl)methyl]carbamoyl]cyclohexyl]carbamate
CID 10111041
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
benzyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701403
benzyl N-[(1S,2S)-2-cyanocyclopentyl]carbamate
CID 23636183
benzyl N-[(1R,2R)-2-[2-aminoethyl(propan-2-yl)amino]cyclohexyl]carbamate
CID 124746821
benzyl N-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]cyclohexyl]carbamate
CID 66564953
2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclohexyl]-propan-2-ylamino]acetic acid
CID 124859504
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(1R,2R)-2-(benzhydrylamino)cyclobutyl]carbamate
CID 10992678

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate (CID 87876845) is benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate is CC(C)CCN(C#N)C(=O)C1CCCCC1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate?
The InChIKey is FJAMSEGRINQSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-16(2)12-13-24(15-22)20(25)18-10-6-7-11-19(18)23-21(26)27-14-17-8-4-3-5-9-17/h3-5,8-9,16,18-19H,6-7,10-14H2,1-2H3,(H,23,26).
What are the key properties of benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate?
benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate has a molecular weight of 371.48 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[cyano(3-methylbutyl)carbamoyl]cyclohexyl]carbamate is sourced from PubChem (CID 87876845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).