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

C21H37N3O3 — CID 58165929

IUPACcis-(1S,2R)-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+/m1/s1
InChIKeyUBFZAXRDQFZBKZ-MSOLQXFVSA-N
MW379.55 g/mol
LogP2.03
Rot. Bonds5

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

cis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 58165929) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide
PubChem CID58165929
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Namecis-(1S,2R)-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+/m1/s1
InChIKeyUBFZAXRDQFZBKZ-MSOLQXFVSA-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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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide (CID 58165929) is cis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-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-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is UBFZAXRDQFZBKZ-MSOLQXFVSA-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+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide?
cis-(1S,2R)-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-(1S,2R)-N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(2,2-dimethylpropanoyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 58165929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).