N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide

C27H41N5O3 — CID 11488576

IUPACN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C27H41N5O3/c1-20(2)18-22(19-28)29-27(34)24-6-4-5-7-25(24)30-26(33)21-8-10-23(11-9-21)35-17-16-32-14-12-31(3)13-15-32/h8-11,20,22,24-25H,4-7,12-18H2,1-3H3,(H,29,34)(H,30,33)/t22-,24+,25-/m0/s1
InChIKeyXXGWTJQCGHDXSX-CAOCKLPOSA-N
MW483.66 g/mol
LogP2.66
Rot. Bonds10

About N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide

N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide (PubChem CID 11488576) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
PubChem CID11488576
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCCN2CCN(C)CC2)cc1
InChIInChI=1S/C27H41N5O3/c1-20(2)18-22(19-28)29-27(34)24-6-4-5-7-25(24)30-26(33)21-8-10-23(11-9-21)35-17-16-32-14-12-31(3)13-15-32/h8-11,20,22,24-25H,4-7,12-18H2,1-3H3,(H,29,34)(H,30,33)/t22-,24+,25-/m0/s1
InChIKeyXXGWTJQCGHDXSX-CAOCKLPOSA-N
XLogP2.66
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S,2R)-2-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 11236378
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-imidazol-1-ylbenzamide
CID 11361809
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 110145734
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 45360401
N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide
CID 10120725
(2S)-2-[[(1R,2S)-2-[(4-cyanobenzoyl)amino]cyclohexanecarbonyl]amino]-4-methyl-1-(2-oxido-4H-oxatriazol-2-ium-5-ylidene)pentan-1-olate
CID 163799961
4-bromo-N-[2-[[(1S)-1-cyano-2-(3,4-difluorophenyl)ethyl]carbamoyl]cyclohexyl]benzamide
CID 11329320
N-cyclopentyl-4-(3-methylbutoxy)benzamide
CID 4948351
N-[4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 74505316
4-[2-(4-methylazepan-1-yl)ethoxy]benzohydrazide
CID 63625792
4-(2-methoxyethoxy)-N-[(1R,2S)-2-(piperidin-1-ylmethyl)cyclohexyl]benzamide
CID 24873264

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide?
The IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide (CID 11488576) is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide.
What is the SMILES notation for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide?
The canonical SMILES for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide is CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(OCCN2CCN(C)CC2)cc1.
What is the InChIKey of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide?
The InChIKey is XXGWTJQCGHDXSX-CAOCKLPOSA-N. The full InChI is InChI=1S/C27H41N5O3/c1-20(2)18-22(19-28)29-27(34)24-6-4-5-7-25(24)30-26(33)21-8-10-23(11-9-21)35-17-16-32-14-12-31(3)13-15-32/h8-11,20,22,24-25H,4-7,12-18H2,1-3H3,(H,29,34)(H,30,33)/t22-,24+,25-/m0/s1.
What are the key properties of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide?
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide has a molecular weight of 483.66 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamide is sourced from PubChem (CID 11488576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).