4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide

C23H30N4O — CID 113111533

IUPAC4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1
InChIInChI=1S/C23H30N4O/c1-18-5-6-19(2)22(17-18)26-13-15-27(16-14-26)23(28)24-20-7-9-21(10-8-20)25-11-3-4-12-25/h5-10,17H,3-4,11-16H2,1-2H3,(H,24,28)
InChIKeyYLYWCSUIBGITQO-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.26
Rot. Bonds3

About 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide

4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide (PubChem CID 113111533) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
PubChem CID113111533
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1
InChIInChI=1S/C23H30N4O/c1-18-5-6-19(2)22(17-18)26-13-15-27(16-14-26)23(28)24-20-7-9-21(10-8-20)25-11-3-4-12-25/h5-10,17H,3-4,11-16H2,1-2H3,(H,24,28)
InChIKeyYLYWCSUIBGITQO-UHFFFAOYSA-N
XLogP4.26
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylphenyl)-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111071
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N-(4-pyrrolidin-1-ylphenyl)-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112439
4-(2,5-dimethylphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 3671524
N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17171501
N-(3,4-difluorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111547
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
N-(1,3-benzodioxol-5-yl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111536
N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
CID 108991070
4-(2-methoxy-5-methylphenyl)-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113111363
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113111349

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide (CID 113111533) is 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide is Cc1ccc(C)c(N2CCN(C(=O)Nc3ccc(N4CCCC4)cc3)CC2)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
The InChIKey is YLYWCSUIBGITQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-18-5-6-19(2)22(17-18)26-13-15-27(16-14-26)23(28)24-20-7-9-21(10-8-20)25-11-3-4-12-25/h5-10,17H,3-4,11-16H2,1-2H3,(H,24,28).
What are the key properties of 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide?
4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113111533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).