cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide

C21H37N3O3 — CID 58166026

IUPACcis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)N1CCN(CCN(C)C(=O)[C@@H]2CCCC[C@@H]2C(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H37N3O3/c1-16(25)24-14-12-23(13-15-24)11-10-22(5)20(27)18-9-7-6-8-17(18)19(26)21(2,3)4/h17-18H,6-15H2,1-5H3/t17-,18+/m0/s1
InChIKeyUBFZAXRDQFZBKZ-ZWKOTPCHSA-N
MW379.55 g/mol
LogP2.03
Rot. Bonds5

About cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide

cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 58166026) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
PubChem CID58166026
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Namecis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)N1CCN(CCN(C)C(=O)[C@@H]2CCCC[C@@H]2C(=O)C(C)(C)C)CC1
InChIInChI=1S/C21H37N3O3/c1-16(25)24-14-12-23(13-15-24)11-10-22(5)20(27)18-9-7-6-8-17(18)19(26)21(2,3)4/h17-18H,6-15H2,1-5H3/t17-,18+/m0/s1
InChIKeyUBFZAXRDQFZBKZ-ZWKOTPCHSA-N
XLogP2.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
CID 58165960
cis-(1S,2R)-2-(2,2-dimethylpropanoyl)-N-methyl-N-(3-piperidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 58166023
cis-(1R,2S)-N-[3-(dimethylamino)propyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
CID 58165950
1-[1-[2-(dimethylamino)ethyl]piperidin-4-yl]-2,2-dimethylpropan-1-one
CID 171445163
1-acetyl-N-methyl-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 110752371
cis-(1R,2S)-2-(2,2-dimethylpropanoyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N-methylcyclohexane-1-carboxamide;cis-(1S,2R)-2-(2,2-dimethylpropanoyl)-N-methyl-N-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methyl]cyclohexane-1-carboxamide;cis-(1R,2S)-2-(2,2-dimethylpropanoyl)-N-methyl-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide;cis-(1S,2R)-2-(2,2-dimethylpropanoyl)-N-methyl-N-(pyridin-2-ylmethyl)cyclohexane-1-carboxamide;cis-(1R,2S)-2-(2,2-dimethylpropanoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide;cis-(1S,2R)-2-(2,2-dimethylpropanoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 167621581
cyclobutyl-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 113073602
N-methyl-N-(2-pyrrolidin-1-ylethyl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110753579
N-[3-(dimethylamino)propyl]-2-(2,2-dimethylpropanoyl)-N'-methylcyclohexane-1-carbohydrazide
CID 123439330
2-bromo-1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 114328631
(2S)-N-methyl-N-(2-pyrrolidin-1-ylethyl)piperidine-2-carboxamide
CID 95031613
cis-(1S,2R)-2-(2,2-dimethylpropanoyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-N-methylcyclohexane-1-carboxamide;cis-(1S,2R)-2-(2,2-dimethylpropanoyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N-methylcyclohexane-1-carboxamide;(2S,3R)-N-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;(2R,3S)-N-[2-(dimethylamino)ethyl]-3-(2,2-dimethylpropanoyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2-(3,3-dimethyl-2-oxobutyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide;2-(3,3-dimethyl-2-oxobutyl)-N-methyl-N-(2-piperidin-1-ylethyl)benzamide
CID 157444665

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide (CID 58166026) is cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide is CC(=O)N1CCN(CCN(C)C(=O)[C@@H]2CCCC[C@@H]2C(=O)C(C)(C)C)CC1.
What is the InChIKey of cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is UBFZAXRDQFZBKZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-16(25)24-14-12-23(13-15-24)11-10-22(5)20(27)18-9-7-6-8-17(18)19(26)21(2,3)4/h17-18H,6-15H2,1-5H3/t17-,18+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide has a molecular weight of 379.55 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 58166026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).