(1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide

C16H24N2O4 — CID 155508750

IUPAC(1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CC[C@H](N)[C@@H](O)C2)c1OC
InChIInChI=1S/C16H24N2O4/c1-21-14-5-3-4-11(15(14)22-2)9-18-16(20)10-6-7-12(17)13(19)8-10/h3-5,10,12-13,19H,6-9,17H2,1-2H3,(H,18,20)/t10-,12-,13-/m0/s1
InChIKeyGXOZYDCZDTZWPU-DRZSPHRISA-N
MW308.38 g/mol
LogP0.81
Rot. Bonds5

About (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide

(1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 155508750) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID155508750
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2CC[C@H](N)[C@@H](O)C2)c1OC
InChIInChI=1S/C16H24N2O4/c1-21-14-5-3-4-11(15(14)22-2)9-18-16(20)10-6-7-12(17)13(19)8-10/h3-5,10,12-13,19H,6-9,17H2,1-2H3,(H,18,20)/t10-,12-,13-/m0/s1
InChIKeyGXOZYDCZDTZWPU-DRZSPHRISA-N
XLogP0.81
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide with MolForge

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Related Compounds

9-amino-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985305
3-amino-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119708873
cis-(1S,3R)-3-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 146137048
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 135102017
cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389102
N-[(2,3,4-trimethoxyphenyl)methyl]cyclopentanecarboxamide
CID 95945674
N-[(2,3-dimethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 22552995
2-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46590599
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119281351
(2S,4S)-N-[(2-methoxyphenyl)methyl]-2-methylpiperidine-4-carboxamide
CID 120616660
1-(2,4-difluorobenzoyl)-N-[(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46586888

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide (CID 155508750) is (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide is COc1cccc(CNC(=O)[C@H]2CC[C@H](N)[C@@H](O)C2)c1OC.
What is the InChIKey of (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is GXOZYDCZDTZWPU-DRZSPHRISA-N. The full InChI is InChI=1S/C16H24N2O4/c1-21-14-5-3-4-11(15(14)22-2)9-18-16(20)10-6-7-12(17)13(19)8-10/h3-5,10,12-13,19H,6-9,17H2,1-2H3,(H,18,20)/t10-,12-,13-/m0/s1.
What are the key properties of (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide?
(1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 308.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 155508750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).