N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide

C21H27N3O — CID 113111349

IUPACN-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-16(2)18-6-10-20(11-7-18)23-12-14-24(15-13-23)21(25)22-19-8-4-17(3)5-9-19/h4-11,16H,12-15H2,1-3H3,(H,22,25)
InChIKeyKDGRBHNXZVWFSF-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.47
Rot. Bonds3

About N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide

N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide (PubChem CID 113111349) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
PubChem CID113111349
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(c3ccc(C(C)C)cc3)CC2)cc1
InChIInChI=1S/C21H27N3O/c1-16(2)18-6-10-20(11-7-18)23-12-14-24(15-13-23)21(25)22-19-8-4-17(3)5-9-19/h4-11,16H,12-15H2,1-3H3,(H,22,25)
InChIKeyKDGRBHNXZVWFSF-UHFFFAOYSA-N
XLogP4.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.47
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

N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
4-(4-cyanophenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 23799232
methyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112397
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384
3-methyl-4-(4-methylphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4993779
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
4-(4-methylphenyl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 113111310
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-propan-2-ylbenzamide
CID 110369681
N-tert-butyl-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113110405
methyl 3-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112396
4-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4012627

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide (CID 113111349) is N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(c3ccc(C(C)C)cc3)CC2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
The InChIKey is KDGRBHNXZVWFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16(2)18-6-10-20(11-7-18)23-12-14-24(15-13-23)21(25)22-19-8-4-17(3)5-9-19/h4-11,16H,12-15H2,1-3H3,(H,22,25).
What are the key properties of N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide?
N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113111349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).