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

C23H30N4O3 — CID 71458921

IUPACtrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1
InChIInChI=1S/C23H30N4O3/c1-30-18-8-6-17(7-9-18)26-12-14-27(15-13-26)22(29)20-5-3-2-4-19(20)21(28)25-23(16-24)10-11-23/h6-9,19-20H,2-5,10-15H2,1H3,(H,25,28)/t19-,20-/m1/s1
InChIKeyUHYCUITVTUDBPM-WOJBJXKFSA-N
MW410.52 g/mol
LogP2.32
Rot. Bonds5

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

trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 71458921) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID71458921
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametrans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1
InChIInChI=1S/C23H30N4O3/c1-30-18-8-6-17(7-9-18)26-12-14-27(15-13-26)22(29)20-5-3-2-4-19(20)21(28)25-23(16-24)10-11-23/h6-9,19-20H,2-5,10-15H2,1H3,(H,25,28)/t19-,20-/m1/s1
InChIKeyUHYCUITVTUDBPM-WOJBJXKFSA-N
XLogP2.32
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 9819571
Succinamide peptidomimetic, 12
CID 11156785
Succinamide peptidomimetic, 9
CID 11225780
Succinamide peptidomimetic, 20
CID 11329727
Succinamide peptidomimetic, 8
CID 11397590
Succinamide peptidomimetic, 10
CID 11398171
Succinamide peptidomimetic, 11
CID 11466677
1-[4-(4-Methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 937377
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 25129043
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(3,4-dimethoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 70276605
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[(2R)-4-(3,4-dimethoxyphenyl)-2-methylpiperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 71458923
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexanecarboxamide
CID 44276536

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 71458921) is trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is UHYCUITVTUDBPM-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-30-18-8-6-17(7-9-18)26-12-14-27(15-13-26)22(29)20-5-3-2-4-19(20)21(28)25-23(16-24)10-11-23/h6-9,19-20H,2-5,10-15H2,1H3,(H,25,28)/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.32, 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-(1-cyanocyclopropyl)-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 71458921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).