N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide

C21H27N3O — CID 113111604

IUPACN-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3cccc(C)c3C)CC2)cc1C
InChIInChI=1S/C21H27N3O/c1-15-8-9-19(14-17(15)3)23-10-12-24(13-11-23)21(25)22-20-7-5-6-16(2)18(20)4/h5-9,14H,10-13H2,1-4H3,(H,22,25)
InChIKeyCVFMWPVTXCPETR-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.27
Rot. Bonds2

About N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide

N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 113111604) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
PubChem CID113111604
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)Nc3cccc(C)c3C)CC2)cc1C
InChIInChI=1S/C21H27N3O/c1-15-8-9-19(14-17(15)3)23-10-12-24(13-11-23)21(25)22-20-7-5-6-16(2)18(20)4/h5-9,14H,10-13H2,1-4H3,(H,22,25)
InChIKeyCVFMWPVTXCPETR-UHFFFAOYSA-N
XLogP4.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 113111952
N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3839304
4-(3,4-dimethylphenyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide
CID 10067089
4-(3,4-dimethylphenyl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113111648
N-(3-chlorophenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111612
4-(3-chloro-4-methylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111875
N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111620
N-(2-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111145
N-(2,3-dimethylphenyl)-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111919
N-(2,3-dimethylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 123680742
N-(3-chloro-2-methylphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113096
(3R)-3-(3,4-dimethylanilino)-N-(2,3-dimethylphenyl)piperidine-1-carboxamide
CID 42512757

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide (CID 113111604) is N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)Nc3cccc(C)c3C)CC2)cc1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is CVFMWPVTXCPETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-15-8-9-19(14-17(15)3)23-10-12-24(13-11-23)21(25)22-20-7-5-6-16(2)18(20)4/h5-9,14H,10-13H2,1-4H3,(H,22,25).
What are the key properties of N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide?
N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113111604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).