N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide

C20H21ClN2O2 — CID 166422248

IUPACN-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)NCCCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2/c1-2-19(24)23-14-16-7-3-4-8-18(16)20(25)22-13-5-6-15-9-11-17(21)12-10-15/h2-4,7-12H,1,5-6,13-14H2,(H,22,25)(H,23,24)
InChIKeyYVFSMLPZNLCZRY-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.50
Rot. Bonds8

About N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide

N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide (PubChem CID 166422248) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide
PubChem CID166422248
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide
SMILESC=CC(=O)NCc1ccccc1C(=O)NCCCc1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O2/c1-2-19(24)23-14-16-7-3-4-8-18(16)20(25)22-13-5-6-15-9-11-17(21)12-10-15/h2-4,7-12H,1,5-6,13-14H2,(H,22,25)(H,23,24)
InChIKeyYVFSMLPZNLCZRY-UHFFFAOYSA-N
XLogP3.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422279
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422205
2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183491
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
2-[(prop-2-enoylamino)methyl]-N-thiophen-3-ylbenzamide
CID 166422175
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-(5-phenylpentyl)benzamide
CID 23544132
2-(phenoxymethyl)-N-(3-phenylpropyl)benzamide
CID 32979372
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422224
N-[3-(4-chlorophenyl)propyl]-2-(4-methylphenyl)acetamide
CID 38019898
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
N-[3-(4-aminophenyl)propyl]-2-(4-chlorophenyl)acetamide
CID 39426671

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide?
The IUPAC name of N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide (CID 166422248) is N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide?
The canonical SMILES for N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide is C=CC(=O)NCc1ccccc1C(=O)NCCCc1ccc(Cl)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide?
The InChIKey is YVFSMLPZNLCZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-2-19(24)23-14-16-7-3-4-8-18(16)20(25)22-13-5-6-15-9-11-17(21)12-10-15/h2-4,7-12H,1,5-6,13-14H2,(H,22,25)(H,23,24).
What are the key properties of N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide?
N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide has a molecular weight of 356.85 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide is sourced from PubChem (CID 166422248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).