cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide

C16H21Cl2NO2 — CID 58566861

IUPACcis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide
SMILESCCNC(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1CO
InChIInChI=1S/C16H21Cl2NO2/c1-2-19-15(21)16(8-4-3-5-12(16)10-20)11-6-7-13(17)14(18)9-11/h6-7,9,12,20H,2-5,8,10H2,1H3,(H,19,21)/t12-,16+/m0/s1
InChIKeyNCJHAKGGEWPXTN-BLLLJJGKSA-N
MW330.26 g/mol
LogP3.55
Rot. Bonds4

About cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide

cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide (PubChem CID 58566861) has the molecular formula C16H21Cl2NO2 and a molecular weight of 330.26 g/mol. Its IUPAC name is cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide
PubChem CID58566861
Molecular FormulaC16H21Cl2NO2
Molecular Weight330.26 g/mol
Exact Mass329.09
IUPAC Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide
SMILESCCNC(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1CO
InChIInChI=1S/C16H21Cl2NO2/c1-2-19-15(21)16(8-4-3-5-12(16)10-20)11-6-7-13(17)14(18)9-11/h6-7,9,12,20H,2-5,8,10H2,1H3,(H,19,21)/t12-,16+/m0/s1
InChIKeyNCJHAKGGEWPXTN-BLLLJJGKSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide (CID 58566861) is cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide is CCNC(=O)[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC[C@H]1CO.
What is the InChIKey of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide?
The InChIKey is NCJHAKGGEWPXTN-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H21Cl2NO2/c1-2-19-15(21)16(8-4-3-5-12(16)10-20)11-6-7-13(17)14(18)9-11/h6-7,9,12,20H,2-5,8,10H2,1H3,(H,19,21)/t12-,16+/m0/s1.
What are the key properties of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide?
cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide has a molecular weight of 330.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-ethyl-2-(hydroxymethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 58566861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).