N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide

C16H19N3O — CID 146083512

IUPACN-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide
SMILESCC#CC(=O)N(CCN(C)C)Cc1cccc(C#N)c1
InChIInChI=1S/C16H19N3O/c1-4-6-16(20)19(10-9-18(2)3)13-15-8-5-7-14(11-15)12-17/h5,7-8,11H,9-10,13H2,1-3H3
InChIKeyCRXPLZQHWWTTSQ-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.47
Rot. Bonds5

About N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide

N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide (PubChem CID 146083512) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide
PubChem CID146083512
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC NameN-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide
SMILESCC#CC(=O)N(CCN(C)C)Cc1cccc(C#N)c1
InChIInChI=1S/C16H19N3O/c1-4-6-16(20)19(10-9-18(2)3)13-15-8-5-7-14(11-15)12-17/h5,7-8,11H,9-10,13H2,1-3H3
InChIKeyCRXPLZQHWWTTSQ-UHFFFAOYSA-N
XLogP1.47
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
CID 170695975
N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 60622735
N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-1H-indazole-5-carboxamide
CID 71865976
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 61104833
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 54978960
3-[[methyl-[2-(2-methylphenyl)-2-oxoethyl]amino]methyl]benzonitrile
CID 62981347
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide (CID 146083512) is N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide is CC#CC(=O)N(CCN(C)C)Cc1cccc(C#N)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide?
The InChIKey is CRXPLZQHWWTTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-4-6-16(20)19(10-9-18(2)3)13-15-8-5-7-14(11-15)12-17/h5,7-8,11H,9-10,13H2,1-3H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide?
N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide has a molecular weight of 269.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]but-2-ynamide is sourced from PubChem (CID 146083512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).