trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

C21H28N4O2 — CID 71458924

IUPACtrans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIInChI=1S/C21H28N4O2/c1-16-15-24(17-7-3-2-4-8-17)13-14-25(16)21(27)19-10-6-5-9-18(19)20(26)23-12-11-22/h2-4,7-8,16,18-19H,5-6,9-10,12-15H2,1H3,(H,23,26)/t16-,18-,19-/m1/s1
InChIKeyXCKRDANFKQJNSM-BHIYHBOVSA-N
MW368.48 g/mol
LogP2.17
Rot. Bonds4

About trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 71458924) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID71458924
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESC[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIInChI=1S/C21H28N4O2/c1-16-15-24(17-7-3-2-4-8-17)13-14-25(16)21(27)19-10-6-5-9-18(19)20(26)23-12-11-22/h2-4,7-8,16,18-19H,5-6,9-10,12-15H2,1H3,(H,23,26)/t16-,18-,19-/m1/s1
InChIKeyXCKRDANFKQJNSM-BHIYHBOVSA-N
XLogP2.17
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 71458924) is trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is C[C@@H]1CN(c2ccccc2)CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#N.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is XCKRDANFKQJNSM-BHIYHBOVSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-15-24(17-7-3-2-4-8-17)13-14-25(16)21(27)19-10-6-5-9-18(19)20(26)23-12-11-22/h2-4,7-8,16,18-19H,5-6,9-10,12-15H2,1H3,(H,23,26)/t16-,18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-2-[(2R)-2-methyl-4-phenylpiperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71458924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).