N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide

C17H16ClN3O — CID 133282125

IUPACN-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C17H16ClN3O/c1-12-2-4-13(5-3-12)17(22)21-9-8-20-16-7-6-15(18)10-14(16)11-19/h2-7,10,20H,8-9H2,1H3,(H,21,22)
InChIKeyPUVQPXRASRWCBW-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.36
Rot. Bonds5

About N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide

N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide (PubChem CID 133282125) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide
PubChem CID133282125
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC NameN-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCNc2ccc(Cl)cc2C#N)cc1
InChIInChI=1S/C17H16ClN3O/c1-12-2-4-13(5-3-12)17(22)21-9-8-20-16-7-6-15(18)10-14(16)11-19/h2-7,10,20H,8-9H2,1H3,(H,21,22)
InChIKeyPUVQPXRASRWCBW-UHFFFAOYSA-N
XLogP3.36
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191
2,5-dichloro-N-[2-[(4-methylbenzoyl)amino]ethyl]benzamide
CID 108537980
4-[(4-chloro-2-cyanoanilino)methyl]-N-methylbenzamide
CID 133285780
N-(5-chloro-2-cyanophenyl)-4-methylbenzamide
CID 60628684
N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide
CID 133286036
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 62494859
2-(4-chloro-2-cyanoanilino)ethyl carbamate
CID 83209624
5-(4-chloro-2-cyanoanilino)pentanamide
CID 106236844
N-[2-(cyanoamino)ethyl]-4-methylbenzamide
CID 62481255
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide (CID 133282125) is N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2C#N)cc1.
What is the InChIKey of N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide?
The InChIKey is PUVQPXRASRWCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-12-2-4-13(5-3-12)17(22)21-9-8-20-16-7-6-15(18)10-14(16)11-19/h2-7,10,20H,8-9H2,1H3,(H,21,22).
What are the key properties of N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide?
N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide has a molecular weight of 313.79 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-2-cyanoanilino)ethyl]-4-methylbenzamide is sourced from PubChem (CID 133282125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).