N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide

C17H16ClN3O2 — CID 39580126

IUPACN-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C17H16ClN3O2/c18-15-6-3-13(4-7-15)5-8-16(22)20-10-11-21-17(23)14-2-1-9-19-12-14/h1-9,12H,10-11H2,(H,20,22)(H,21,23)/b8-5+
InChIKeyDXTVLYNDALFTKC-VMPITWQZSA-N
MW329.79 g/mol
LogP2.29
Rot. Bonds6

About N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 39580126) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID39580126
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC NameN-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C17H16ClN3O2/c18-15-6-3-13(4-7-15)5-8-16(22)20-10-11-21-17(23)14-2-1-9-19-12-14/h1-9,12H,10-11H2,(H,20,22)(H,21,23)/b8-5+
InChIKeyDXTVLYNDALFTKC-VMPITWQZSA-N
XLogP2.29
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 3975684
N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580063
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396
N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]pyridine-3-carboxamide
CID 39678520
N-[2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]ethyl]-4-chlorobenzamide
CID 35004982
3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571411
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 17472910
N-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethyl]pyridine-3-carboxamide
CID 39578256
(E)-3-(4-chlorophenyl)-N-[1-(pyridine-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 108924939
N-[[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108925788

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide (CID 39580126) is N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide is O=C(/C=C/c1ccc(Cl)cc1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is DXTVLYNDALFTKC-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c18-15-6-3-13(4-7-15)5-8-16(22)20-10-11-21-17(23)14-2-1-9-19-12-14/h1-9,12H,10-11H2,(H,20,22)(H,21,23)/b8-5+.
What are the key properties of N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 329.79 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 39580126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).