benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

C17H19ClN2O4 — CID 171887900

IUPACbenzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cnccc1Cl)OCc1ccccc1
InChIInChI=1S/C17H19ClN2O4/c18-14-6-8-19-10-13(14)16(22)15(21)7-9-20-17(23)24-11-12-4-2-1-3-5-12/h1-6,8,10,15-16,21-22H,7,9,11H2,(H,20,23)
InChIKeyOIKXHOKRZNQXNM-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.45
Rot. Bonds7

About benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887900) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887900
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Namebenzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1cnccc1Cl)OCc1ccccc1
InChIInChI=1S/C17H19ClN2O4/c18-14-6-8-19-10-13(14)16(22)15(21)7-9-20-17(23)24-11-12-4-2-1-3-5-12/h1-6,8,10,15-16,21-22H,7,9,11H2,(H,20,23)
InChIKeyOIKXHOKRZNQXNM-UHFFFAOYSA-N
XLogP2.45
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]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-(6-amino-4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888074
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
benzyl N-[4-(5-chloro-2-fluoro-4-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889528
tert-butyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171884316
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-(3,4-dihydroxy-4-pyrimidin-5-ylbutyl)carbamate
CID 171887825
benzyl N-[4-(6-chloro-2-methyl-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888127
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
benzyl N-[3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butyl]carbamate
CID 171887887
benzyl N-[4-(5-chloro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887897
benzyl N-[4-(2-bromo-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171889485
benzyl N-[4-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,4-dihydroxybutyl]carbamate
CID 171889085

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171887900) is benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1cnccc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is OIKXHOKRZNQXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c18-14-6-8-19-10-13(14)16(22)15(21)7-9-20-17(23)24-11-12-4-2-1-3-5-12/h1-6,8,10,15-16,21-22H,7,9,11H2,(H,20,23).
What are the key properties of benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 350.80 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).