cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide

C21H32N2O4 — CID 46982400

IUPACcis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@H]2CCCC[C@H]2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)23-20(25)17-9-7-6-8-16(17)19(24)22-13-14-12-15(26-4)10-11-18(14)27-5/h10-12,16-17H,6-9,13H2,1-5H3,(H,22,24)(H,23,25)/t16-,17+/m0/s1
InChIKeyNDHWGKLNYOHKMD-DLBZAZTESA-N
MW376.50 g/mol
LogP3.04
Rot. Bonds6

About cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide

cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide (PubChem CID 46982400) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide
PubChem CID46982400
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Namecis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@H]2CCCC[C@H]2C(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H32N2O4/c1-21(2,3)23-20(25)17-9-7-6-8-16(17)19(24)22-13-14-12-15(26-4)10-11-18(14)27-5/h10-12,16-17H,6-9,13H2,1-5H3,(H,22,24)(H,23,25)/t16-,17+/m0/s1
InChIKeyNDHWGKLNYOHKMD-DLBZAZTESA-N
XLogP3.04
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide with MolForge

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Related Compounds

(2R)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 103808409
N-[(2,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 106739773
(3S)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 81140138
N-[(2,5-dimethoxyphenyl)methyl]-4-(methylamino)oxolane-3-carboxamide
CID 66265055
N-[(1R,2S)-2-[(2,5-dimethoxyphenyl)methylcarbamoyl]cyclopentyl]pyridine-4-carboxamide
CID 91913023
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
N-[(2,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119278469
trans-(1S,2S)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 800075
trans-(1R,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945107
cis-(1S,2R)-2-[(2-methoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylate
CID 6945106
1-[(2,5-dimethoxyphenyl)methyl]-3-(2,2-dimethylpropyl)urea
CID 110774827
1-N,4-N-bis[(2,5-dimethoxyphenyl)methyl]benzene-1,4-dicarboxamide
CID 46542093

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide (CID 46982400) is cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide is COc1ccc(OC)c(CNC(=O)[C@H]2CCCC[C@H]2C(=O)NC(C)(C)C)c1.
What is the InChIKey of cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide?
The InChIKey is NDHWGKLNYOHKMD-DLBZAZTESA-N. The full InChI is InChI=1S/C21H32N2O4/c1-21(2,3)23-20(25)17-9-7-6-8-16(17)19(24)22-13-14-12-15(26-4)10-11-18(14)27-5/h10-12,16-17H,6-9,13H2,1-5H3,(H,22,24)(H,23,25)/t16-,17+/m0/s1.
What are the key properties of cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide?
cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide has a molecular weight of 376.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 46982400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).