3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide

C16H14ClN3O — CID 115930125

IUPAC3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide
SMILESN#CCCN(C(=O)c1cccc(N)c1Cl)c1ccccc1
InChIInChI=1S/C16H14ClN3O/c17-15-13(8-4-9-14(15)19)16(21)20(11-5-10-18)12-6-2-1-3-7-12/h1-4,6-9H,5,11,19H2
InChIKeyLNGQDUNYIVDAER-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.48
Rot. Bonds4

About 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide

3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide (PubChem CID 115930125) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide.

Molecular Properties

Compound Name3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide
PubChem CID115930125
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide
SMILESN#CCCN(C(=O)c1cccc(N)c1Cl)c1ccccc1
InChIInChI=1S/C16H14ClN3O/c17-15-13(8-4-9-14(15)19)16(21)20(11-5-10-18)12-6-2-1-3-7-12/h1-4,6-9H,5,11,19H2
InChIKeyLNGQDUNYIVDAER-UHFFFAOYSA-N
XLogP3.48
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-N-phenylnaphthalene-1-carboxamide
CID 43823022
N-(2-cyanoethyl)-2-hydroxy-3-methyl-N-phenylbenzamide
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3-amino-2-chloro-N,N-bis(cyanomethyl)benzamide
CID 112574281
3-amino-N-(2-cyanoethyl)-N-phenylthiophene-2-carboxamide
CID 61093926
3-amino-2-chloro-N-methyl-N-phenylbenzamide
CID 112574015
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-(2-cyanoethyl)-2-ethoxy-N-phenylbenzamide
CID 24694454
N-(2-cyanoethyl)-2,5-dihydroxy-N-phenylbenzamide
CID 107721972
4-amino-N-(2-cyanoethyl)-3-fluoro-N-phenylbenzamide
CID 62679271
2-(3-chlorophenyl)-N-(2-cyanoethyl)-N-phenylacetamide
CID 62504093
N-(2-cyanoethyl)-2-hydroxy-5-iodo-N-phenylbenzamide
CID 103520576
N-(2-cyanoethyl)-2,6-dimethyl-N-phenylpyridine-3-carboxamide
CID 62830086

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide?
The IUPAC name of 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide (CID 115930125) is 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide.
What is the SMILES notation for 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide?
The canonical SMILES for 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide is N#CCCN(C(=O)c1cccc(N)c1Cl)c1ccccc1.
What is the InChIKey of 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide?
The InChIKey is LNGQDUNYIVDAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-15-13(8-4-9-14(15)19)16(21)20(11-5-10-18)12-6-2-1-3-7-12/h1-4,6-9H,5,11,19H2.
What are the key properties of 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide?
3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide has a molecular weight of 299.76 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-N-(2-cyanoethyl)-N-phenylbenzamide is sourced from PubChem (CID 115930125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).