4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

C21H24N4O4 — CID 3821127

IUPAC4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(c3ccccc3C#N)CC2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4/c1-27-18-12-16(13-19(28-2)20(18)29-3)23-21(26)25-10-8-24(9-11-25)17-7-5-4-6-15(17)14-22/h4-7,12-13H,8-11H2,1-3H3,(H,23,26)
InChIKeyYSCFGVRYIVQOSX-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.94
Rot. Bonds5

About 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 3821127) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
PubChem CID3821127
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(c3ccccc3C#N)CC2)cc(OC)c1OC
InChIInChI=1S/C21H24N4O4/c1-27-18-12-16(13-19(28-2)20(18)29-3)23-21(26)25-10-8-24(9-11-25)17-7-5-4-6-15(17)14-22/h4-7,12-13H,8-11H2,1-3H3,(H,23,26)
InChIKeyYSCFGVRYIVQOSX-UHFFFAOYSA-N
XLogP2.94
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-cyanophenyl)piperazine-1-carboxamide
CID 3799231
4-(2-cyanophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112174
4-(3-methylphenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866738
N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874
N-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)piperazine-1-carboxamide
CID 113111056
N-(3-iodophenyl)-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 3347580
4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846
N-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 2210416
2-[4-(2-hydroxy-6-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 126828908
N-(3-bromophenyl)-4-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 23991152
4-(benzenesulfonyl)-N-(3,4,5-trimethoxyphenyl)piperidine-1-carboxamide
CID 90589401
4-(2-cyanophenyl)-N-[2,6-di(propan-2-yl)phenyl]piperazine-1-carboxamide
CID 23821172

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (CID 3821127) is 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is COc1cc(NC(=O)N2CCN(c3ccccc3C#N)CC2)cc(OC)c1OC.
What is the InChIKey of 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is YSCFGVRYIVQOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-27-18-12-16(13-19(28-2)20(18)29-3)23-21(26)25-10-8-24(9-11-25)17-7-5-4-6-15(17)14-22/h4-7,12-13H,8-11H2,1-3H3,(H,23,26).
What are the key properties of 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 3821127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).