2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide

C25H37N3O3 — CID 70078996

IUPAC2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide
SMILESCCOc1cc([C@H]2CCCC[C@H]2NC(=O)C(C#N)CCCN2CCCC2)ccc1OC
InChIInChI=1S/C25H37N3O3/c1-3-31-24-17-19(12-13-23(24)30-2)21-10-4-5-11-22(21)27-25(29)20(18-26)9-8-16-28-14-6-7-15-28/h12-13,17,20-22H,3-11,14-16H2,1-2H3,(H,27,29)/t20?,21-,22-/m1/s1
InChIKeyHBEISVPEKQWAOQ-HRUVVLKGSA-N
MW427.59 g/mol
LogP4.25
Rot. Bonds10

About 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide

2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide (PubChem CID 70078996) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide.

Molecular Properties

Compound Name2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide
PubChem CID70078996
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide
SMILESCCOc1cc([C@H]2CCCC[C@H]2NC(=O)C(C#N)CCCN2CCCC2)ccc1OC
InChIInChI=1S/C25H37N3O3/c1-3-31-24-17-19(12-13-23(24)30-2)21-10-4-5-11-22(21)27-25(29)20(18-26)9-8-16-28-14-6-7-15-28/h12-13,17,20-22H,3-11,14-16H2,1-2H3,(H,27,29)/t20?,21-,22-/m1/s1
InChIKeyHBEISVPEKQWAOQ-HRUVVLKGSA-N
XLogP4.25
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide with MolForge

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Related Compounds

[(3S,4R)-3-(3-ethoxy-4-methoxyphenyl)-1-methylpiperidin-4-yl]urea
CID 163333315
ethyl 3-[[2-(3,4-dimethoxyphenyl)cyclohexyl]amino]-3-oxopropanoate
CID 69492937
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxy-3-(2-methoxyethoxy)benzamide
CID 18406774
3-cyclobutyloxy-N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxybenzamide
CID 23117228
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(2-ethyltetrazol-5-yl)benzamide
CID 18621298
2-(3,4-diethoxyphenyl)-N-ethylcyclopentan-1-amine
CID 62802621
methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate
CID 54210068
N-cyclohexyl-3-ethoxy-4-methoxybenzamide
CID 2992515
N-cycloheptyl-3-ethoxy-4-methoxybenzamide
CID 24539374
2-(3,4-dimethoxyphenyl)-N-methylcycloheptan-1-amine
CID 62801123
(2Z)-2-[(4aR,10bR)-9-ethoxy-8-methoxy-2,3,4,4a,5,10b-hexahydro-1H-phenanthridin-6-ylidene]-5-piperidin-1-ylpentanenitrile
CID 10273870
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide?
The IUPAC name of 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide (CID 70078996) is 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide.
What is the SMILES notation for 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide?
The canonical SMILES for 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide is CCOc1cc([C@H]2CCCC[C@H]2NC(=O)C(C#N)CCCN2CCCC2)ccc1OC.
What is the InChIKey of 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide?
The InChIKey is HBEISVPEKQWAOQ-HRUVVLKGSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-3-31-24-17-19(12-13-23(24)30-2)21-10-4-5-11-22(21)27-25(29)20(18-26)9-8-16-28-14-6-7-15-28/h12-13,17,20-22H,3-11,14-16H2,1-2H3,(H,27,29)/t20?,21-,22-/m1/s1.
What are the key properties of 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide?
2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide has a molecular weight of 427.59 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(1R,2R)-2-(3-ethoxy-4-methoxyphenyl)cyclohexyl]-5-pyrrolidin-1-ylpentanamide is sourced from PubChem (CID 70078996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).