N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide

C17H27N3O — CID 113110708

IUPACN-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NCCC(C)C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-14(2)8-9-18-17(21)20-12-10-19(11-13-20)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,18,21)
InChIKeyWWNIIFBPOWTTQJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.87
Rot. Bonds4

About N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide

N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 113110708) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID113110708
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC NameN-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N2CCN(C(=O)NCCC(C)C)CC2)cc1
InChIInChI=1S/C17H27N3O/c1-14(2)8-9-18-17(21)20-12-10-19(11-13-20)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,18,21)
InChIKeyWWNIIFBPOWTTQJ-UHFFFAOYSA-N
XLogP2.87
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.87
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-(3-methylbutyl)-4-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113110756
4-(4-methylphenyl)-N-propylpiperazine-1-carboxamide
CID 110874514
4-(2,5-dimethylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110710
N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875
4-(3-methoxyphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 86912572
4-(4-propan-2-ylphenyl)-N-propylpiperazine-1-carboxamide
CID 113103254
4-(2-ethyl-6-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110716
4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110767
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
4-(4-ethylphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104075
4-(4-propan-2-yloxyphenyl)-N-propylpiperazine-1-carboxamide
CID 113103271
4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
CID 86876623

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide (CID 113110708) is N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(N2CCN(C(=O)NCCC(C)C)CC2)cc1.
What is the InChIKey of N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is WWNIIFBPOWTTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(2)8-9-18-17(21)20-12-10-19(11-13-20)16-6-4-15(3)5-7-16/h4-7,14H,8-13H2,1-3H3,(H,18,21).
What are the key properties of N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide?
N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 113110708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).