2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide

C21H21ClN4O2 — CID 18129604

IUPAC2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide
SMILESCC(NC(=O)CCNC(=O)c1ccccc1Cl)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-15(16-6-8-17(9-7-16)26-13-12-23-14-26)25-20(27)10-11-24-21(28)18-4-2-3-5-19(18)22/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyJKTCJOQNBKAKBL-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.52
Rot. Bonds7

About 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide

2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide (PubChem CID 18129604) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide
PubChem CID18129604
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide
SMILESCC(NC(=O)CCNC(=O)c1ccccc1Cl)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-15(16-6-8-17(9-7-16)26-13-12-23-14-26)25-20(27)10-11-24-21(28)18-4-2-3-5-19(18)22/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,27)
InChIKeyJKTCJOQNBKAKBL-UHFFFAOYSA-N
XLogP3.52
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide (CID 18129604) is 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide is CC(NC(=O)CCNC(=O)c1ccccc1Cl)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide?
The InChIKey is JKTCJOQNBKAKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-15(16-6-8-17(9-7-16)26-13-12-23-14-26)25-20(27)10-11-24-21(28)18-4-2-3-5-19(18)22/h2-9,12-15H,10-11H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide?
2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide has a molecular weight of 396.88 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[1-(4-imidazol-1-ylphenyl)ethylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 18129604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).