N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide

C21H24N4O3 — CID 113109998

IUPACN-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)Nc3cccc(C#N)c3)CC2)cc1OC
InChIInChI=1S/C21H24N4O3/c1-27-19-7-6-17(13-20(19)28-2)15-24-8-10-25(11-9-24)21(26)23-18-5-3-4-16(12-18)14-22/h3-7,12-13H,8-11,15H2,1-2H3,(H,23,26)
InChIKeyKVLXUYSRSSIIIU-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.93
Rot. Bonds5

About N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide

N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 113109998) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID113109998
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(CN2CCN(C(=O)Nc3cccc(C#N)c3)CC2)cc1OC
InChIInChI=1S/C21H24N4O3/c1-27-19-7-6-17(13-20(19)28-2)15-24-8-10-25(11-9-24)21(26)23-18-5-3-4-16(12-18)14-22/h3-7,12-13H,8-11,15H2,1-2H3,(H,23,26)
InChIKeyKVLXUYSRSSIIIU-UHFFFAOYSA-N
XLogP2.93
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107615
4-[(4-cyanophenyl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
CID 51116707
4-[(3-chlorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 6467974
N-(3-cyanophenyl)-4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxamide
CID 95333968
N-(3-cyanophenyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105776
4-[(3-chloro-4-fluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17377810
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
3-[4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 110399261
N-(3-cyanophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110428452
N-[2-(3-cyanoanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113001935
3-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 55832411
4-[(4-methoxyphenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17184547

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide (CID 113109998) is N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide is COc1ccc(CN2CCN(C(=O)Nc3cccc(C#N)c3)CC2)cc1OC.
What is the InChIKey of N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is KVLXUYSRSSIIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-27-19-7-6-17(13-20(19)28-2)15-24-8-10-25(11-9-24)21(26)23-18-5-3-4-16(12-18)14-22/h3-7,12-13H,8-11,15H2,1-2H3,(H,23,26).
What are the key properties of N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide?
N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 113109998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).