4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide

C18H18ClN3O2 — CID 155945313

IUPAC4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccccn1
InChIInChI=1S/C18H18ClN3O2/c1-2-10-21-18(24)15-8-6-13(19)12-16(15)22-17(23)9-7-14-5-3-4-11-20-14/h3-9,11-12H,2,10H2,1H3,(H,21,24)(H,22,23)/b9-7+
InChIKeyCKDRICMXEJHGQO-VQHVLOKHSA-N
MW343.81 g/mol
LogP3.53
Rot. Bonds6

About 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide

4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide (PubChem CID 155945313) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide
PubChem CID155945313
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide
SMILESCCCNC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccccn1
InChIInChI=1S/C18H18ClN3O2/c1-2-10-21-18(24)15-8-6-13(19)12-16(15)22-17(23)9-7-14-5-3-4-11-20-14/h3-9,11-12H,2,10H2,1H3,(H,21,24)(H,22,23)/b9-7+
InChIKeyCKDRICMXEJHGQO-VQHVLOKHSA-N
XLogP3.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide?
The IUPAC name of 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide (CID 155945313) is 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide.
What is the SMILES notation for 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide?
The canonical SMILES for 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide is CCCNC(=O)c1ccc(Cl)cc1NC(=O)/C=C/c1ccccn1.
What is the InChIKey of 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide?
The InChIKey is CKDRICMXEJHGQO-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-2-10-21-18(24)15-8-6-13(19)12-16(15)22-17(23)9-7-14-5-3-4-11-20-14/h3-9,11-12H,2,10H2,1H3,(H,21,24)(H,22,23)/b9-7+.
What are the key properties of 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide?
4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide has a molecular weight of 343.81 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-propyl-2-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]benzamide is sourced from PubChem (CID 155945313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).