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

C21H28N4O3 — CID 71460731

IUPACtrans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIInChI=1S/C21H28N4O3/c1-28-17-8-6-16(7-9-17)24-12-14-25(15-13-24)21(27)19-5-3-2-4-18(19)20(26)23-11-10-22/h6-9,18-19H,2-5,11-15H2,1H3,(H,23,26)/t18-,19-/m1/s1
InChIKeySPWKCUOJASZCNG-RTBURBONSA-N
MW384.48 g/mol
LogP1.79
Rot. Bonds5

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

trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 71460731) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID71460731
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametrans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1
InChIInChI=1S/C21H28N4O3/c1-28-17-8-6-16(7-9-17)24-12-14-25(15-13-24)21(27)19-5-3-2-4-18(19)20(26)23-11-10-22/h6-9,18-19H,2-5,11-15H2,1H3,(H,23,26)/t18-,19-/m1/s1
InChIKeySPWKCUOJASZCNG-RTBURBONSA-N
XLogP1.79
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 71460731) is trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NCC#N)CC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is SPWKCUOJASZCNG-RTBURBONSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-28-17-8-6-16(7-9-17)24-12-14-25(15-13-24)21(27)19-5-3-2-4-18(19)20(26)23-11-10-22/h6-9,18-19H,2-5,11-15H2,1H3,(H,23,26)/t18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(cyanomethyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71460731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).