(3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide

C17H27N3O — CID 40631537

IUPAC(3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(C)cc2)[C@H](C)C1
InChIInChI=1S/C17H27N3O/c1-4-5-10-18-17(21)19-11-12-20(15(3)13-19)16-8-6-14(2)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3,(H,18,21)/t15-/m1/s1
InChIKeyVSQPKWKCHQBXGF-OAHLLOKOSA-N
MW289.42 g/mol
LogP3.02
Rot. Bonds4

About (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide

(3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 40631537) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID40631537
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
SMILESCCCCNC(=O)N1CCN(c2ccc(C)cc2)[C@H](C)C1
InChIInChI=1S/C17H27N3O/c1-4-5-10-18-17(21)19-11-12-20(15(3)13-19)16-8-6-14(2)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3,(H,18,21)/t15-/m1/s1
InChIKeyVSQPKWKCHQBXGF-OAHLLOKOSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 113103875
4-(4-methylphenyl)-N-propylpiperazine-1-carboxamide
CID 110874514
N-butylaziridine-1-carboxamide
CID 55206947
(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2209070
N-(2-chlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 3814610
3-methyl-4-(4-methylphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4993779
3-methyl-4-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17381843
(2S)-1-N,4-N-dihexyl-2-methylpiperazine-1,4-dicarboxamide
CID 27255411
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
(2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 124764441
N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2957595

Frequently Asked Questions

What is the IUPAC name of (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide (CID 40631537) is (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide is CCCCNC(=O)N1CCN(c2ccc(C)cc2)[C@H](C)C1.
What is the InChIKey of (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is VSQPKWKCHQBXGF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O/c1-4-5-10-18-17(21)19-11-12-20(15(3)13-19)16-8-6-14(2)7-9-16/h6-9,15H,4-5,10-13H2,1-3H3,(H,18,21)/t15-/m1/s1.
What are the key properties of (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide?
(3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-butyl-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 40631537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).