N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide

C14H17ClN2O — CID 112511723

IUPACN-butyl-3-(3-chlorophenyl)-3-cyanopropanamide
SMILESCCCCNC(=O)CC(C#N)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O/c1-2-3-7-17-14(18)9-12(10-16)11-5-4-6-13(15)8-11/h4-6,8,12H,2-3,7,9H2,1H3,(H,17,18)
InChIKeyLWZULHYHJMYHII-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.25
Rot. Bonds6

About N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide

N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide (PubChem CID 112511723) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide.

Molecular Properties

Compound NameN-butyl-3-(3-chlorophenyl)-3-cyanopropanamide
PubChem CID112511723
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC NameN-butyl-3-(3-chlorophenyl)-3-cyanopropanamide
SMILESCCCCNC(=O)CC(C#N)c1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2O/c1-2-3-7-17-14(18)9-12(10-16)11-5-4-6-13(15)8-11/h4-6,8,12H,2-3,7,9H2,1H3,(H,17,18)
InChIKeyLWZULHYHJMYHII-UHFFFAOYSA-N
XLogP3.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzylindol-3-yl)-N-butyl-3-(3-chlorophenyl)propanamide
CID 42777994
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
N-butyl-2-(3-chlorophenoxy)acetamide
CID 19168596
3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide
CID 112511572
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
3-(3-chlorophenyl)-N-[3-(dimethylamino)propyl]butanamide
CID 110676592
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
4-amino-3-[1-(3-chlorophenyl)ethyl-methylamino]-N-propylbutanamide
CID 66428887
2-[1-(3-chlorophenyl)ethylamino]-N-(2-cyanoethyl)acetamide
CID 60694877

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide?
The IUPAC name of N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide (CID 112511723) is N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide.
What is the SMILES notation for N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide?
The canonical SMILES for N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide is CCCCNC(=O)CC(C#N)c1cccc(Cl)c1.
What is the InChIKey of N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide?
The InChIKey is LWZULHYHJMYHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-2-3-7-17-14(18)9-12(10-16)11-5-4-6-13(15)8-11/h4-6,8,12H,2-3,7,9H2,1H3,(H,17,18).
What are the key properties of N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide?
N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide has a molecular weight of 264.76 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide is sourced from PubChem (CID 112511723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).