benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate

C20H18N2O2 — CID 170462581

IUPACbenzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C#N)c(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H18N2O2/c1-16-10-11-19(14-21)18(13-16)9-5-6-12-22-20(23)24-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13H,6,12,15H2,1H3,(H,22,23)
InChIKeyNUUZWSYKCJSENB-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.53
Rot. Bonds4

About benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate

benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate (PubChem CID 170462581) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
PubChem CID170462581
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Namebenzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate
SMILESCc1ccc(C#N)c(C#CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C20H18N2O2/c1-16-10-11-19(14-21)18(13-16)9-5-6-12-22-20(23)24-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13H,6,12,15H2,1H3,(H,22,23)
InChIKeyNUUZWSYKCJSENB-UHFFFAOYSA-N
XLogP3.53
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[4-(2-formyl-5-methylphenyl)but-3-ynyl]carbamate
CID 170462445
benzyl N-[4-(4-bromo-2-methylphenyl)but-3-ynyl]carbamate
CID 170463586
benzyl N-[4-(4-cyano-2-fluorophenyl)but-3-ynyl]carbamate
CID 170462544
benzyl N-[4-(2-methyl-4-nitrophenyl)but-3-ynyl]carbamate
CID 170462993
benzyl N-[4-(2-hydroxy-3-methylphenyl)but-3-ynyl]carbamate
CID 170462144
benzyl N-[4-(5-formyl-2-methylphenyl)but-3-ynyl]carbamate
CID 170462461
benzyl N-[4-(4-amino-2-fluoro-3-methylphenyl)but-3-ynyl]carbamate
CID 170462543
benzyl N-[4-(2-bromophenyl)but-3-ynyl]carbamate
CID 170463566
4-amino-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462977
4-methoxy-3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170463123
benzyl N-[3-(2-cyano-5-methylphenyl)prop-2-enyl]carbamate
CID 169471649
benzyl N-[4-(5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170461917

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate (CID 170462581) is benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate is Cc1ccc(C#N)c(C#CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate?
The InChIKey is NUUZWSYKCJSENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-16-10-11-19(14-21)18(13-16)9-5-6-12-22-20(23)24-15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13H,6,12,15H2,1H3,(H,22,23).
What are the key properties of benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate?
benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate has a molecular weight of 318.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(2-cyano-5-methylphenyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).