N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide

C25H34N4O4 — CID 11236378

IUPACN-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESN#C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCCN2CCOCC2)cc1)C1CC1
InChIInChI=1S/C25H34N4O4/c26-17-23(18-5-6-18)28-25(31)21-3-1-2-4-22(21)27-24(30)19-7-9-20(10-8-19)33-16-13-29-11-14-32-15-12-29/h7-10,18,21-23H,1-6,11-16H2,(H,27,30)(H,28,31)/t21-,22+,23-/m1/s1
InChIKeyIRBYMOCEOIHHGA-XPWALMASSA-N
MW454.57 g/mol
LogP2.10
Rot. Bonds9

About N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide

N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 11236378) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
PubChem CID11236378
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC NameN-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
SMILESN#C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCCN2CCOCC2)cc1)C1CC1
InChIInChI=1S/C25H34N4O4/c26-17-23(18-5-6-18)28-25(31)21-3-1-2-4-22(21)27-24(30)19-7-9-20(10-8-19)33-16-13-29-11-14-32-15-12-29/h7-10,18,21-23H,1-6,11-16H2,(H,27,30)(H,28,31)/t21-,22+,23-/m1/s1
InChIKeyIRBYMOCEOIHHGA-XPWALMASSA-N
XLogP2.10
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 11373344
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
CID 11488576
N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-1-(3-morpholin-4-ylpropyl)indole-2-carboxamide
CID 20740381
N-[(1R,2R,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110154641
N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-3,4,5-trimethoxybenzamide
CID 18417109
N-[4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 74505316
N-[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-5-fluoro-1-methylindole-2-carboxamide
CID 69373413
N-benzyl-4-hydroxy-3-[[4-(2-morpholin-4-ylethoxy)benzoyl]amino]azepane-1-carboxamide
CID 74505305
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
N-[(3S,4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxyazepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 163125745
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110145734
cis-(1R,2R)-N-(cyanomethyl)-N-hydroxy-2-[[4-(2-morpholin-4-ylethoxy)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
CID 91453187

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?
The IUPAC name of N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 11236378) is N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?
The canonical SMILES for N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide is N#C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCCN2CCOCC2)cc1)C1CC1.
What is the InChIKey of N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?
The InChIKey is IRBYMOCEOIHHGA-XPWALMASSA-N. The full InChI is InChI=1S/C25H34N4O4/c26-17-23(18-5-6-18)28-25(31)21-3-1-2-4-22(21)27-24(30)19-7-9-20(10-8-19)33-16-13-29-11-14-32-15-12-29/h7-10,18,21-23H,1-6,11-16H2,(H,27,30)(H,28,31)/t21-,22+,23-/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide?
N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 454.57 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 11236378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).