benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate

C19H22N2O2 — CID 170493753

IUPACbenzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
SMILESCc1cnc(C=CCCNC(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C19H22N2O2/c1-15-12-16(2)18(21-13-15)10-6-7-11-20-19(22)23-14-17-8-4-3-5-9-17/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,20,22)
InChIKeyWFORXMCMYRAEDC-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.03
Rot. Bonds6

About benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate

benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate (PubChem CID 170493753) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
PubChem CID170493753
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namebenzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
SMILESCc1cnc(C=CCCNC(=O)OCc2ccccc2)c(C)c1
InChIInChI=1S/C19H22N2O2/c1-15-12-16(2)18(21-13-15)10-6-7-11-20-19(22)23-14-17-8-4-3-5-9-17/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,20,22)
InChIKeyWFORXMCMYRAEDC-UHFFFAOYSA-N
XLogP4.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170491961
benzyl N-[4-(4-bromo-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170495136
benzyl N-[4-(4-chloro-2,6-dimethylphenyl)but-3-enyl]carbamate
CID 170493848
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate
CID 170493420
benzyl N-[4-(2-amino-3-methylphenyl)but-3-enyl]carbamate
CID 170493750
benzyl N-[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]but-3-enyl]carbamate
CID 170493516
benzyl N-[4-(2,5-dichloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493768
benzyl N-[4-(4-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170493488

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate (CID 170493753) is benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate is Cc1cnc(C=CCCNC(=O)OCc2ccccc2)c(C)c1.
What is the InChIKey of benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate?
The InChIKey is WFORXMCMYRAEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-15-12-16(2)18(21-13-15)10-6-7-11-20-19(22)23-14-17-8-4-3-5-9-17/h3-6,8-10,12-13H,7,11,14H2,1-2H3,(H,20,22).
What are the key properties of benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate?
benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate has a molecular weight of 310.40 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170493753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).