benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate

C18H17ClN2O2 — CID 170462217

IUPACbenzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
SMILESCc1cc(C#CCCNC(=O)OCc2ccccc2)cnc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-14-11-16(12-21-17(14)19)9-5-6-10-20-18(22)23-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,20,22)
InChIKeyUBSKAHNWGCTXSI-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.71
Rot. Bonds4

About benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate

benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170462217) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
PubChem CID170462217
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Namebenzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate
SMILESCc1cc(C#CCCNC(=O)OCc2ccccc2)cnc1Cl
InChIInChI=1S/C18H17ClN2O2/c1-14-11-16(12-21-17(14)19)9-5-6-10-20-18(22)23-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,20,22)
InChIKeyUBSKAHNWGCTXSI-UHFFFAOYSA-N
XLogP3.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]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

benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170461957
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
benzyl N-[4-(2-methyl-4-pyridinyl)but-3-ynyl]carbamate
CID 170462011
benzyl N-[4-(5-hydroxy-3-pyridinyl)but-3-ynyl]carbamate
CID 170462020
2-chloro-5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoic acid
CID 170462777
benzyl N-[4-(5-chloropyrimidin-2-yl)but-3-ynyl]carbamate
CID 170463571
ethyl 5-[4-(phenylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170463191
benzyl N-(4-pyridin-3-ylbut-3-ynyl)carbamate
CID 170461928
benzyl N-[4-(3-hydroxy-4-methoxyphenyl)but-3-ynyl]carbamate
CID 170462388
benzyl N-[4-(5-chloro-3-fluoro-2-pyridinyl)but-3-ynyl]carbamate
CID 170462268
benzyl N-[4-(6-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462506
benzyl N-[4-(4-benzylphenyl)but-3-ynyl]carbamate
CID 170463685

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate (CID 170462217) is benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate is Cc1cc(C#CCCNC(=O)OCc2ccccc2)cnc1Cl.
What is the InChIKey of benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is UBSKAHNWGCTXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-14-11-16(12-21-17(14)19)9-5-6-10-20-18(22)23-13-15-7-3-2-4-8-15/h2-4,7-8,11-12H,6,10,13H2,1H3,(H,20,22).
What are the key properties of benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate?
benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 328.80 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(6-chloro-5-methyl-3-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170462217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).