(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide

C19H29NO5 — CID 135096654

IUPAC(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCCOc1c(CN(C)C(=O)[C@@H]2CC[C@H](O)[C@H](OC)C2)cccc1OC
InChIInChI=1S/C19H29NO5/c1-5-25-18-14(7-6-8-16(18)23-3)12-20(2)19(22)13-9-10-15(21)17(11-13)24-4/h6-8,13,15,17,21H,5,9-12H2,1-4H3/t13-,15+,17-/m1/s1
InChIKeyVLABNENAJWZHIK-UKPHBRMFSA-N
MW351.44 g/mol
LogP2.23
Rot. Bonds7

About (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide

(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide (PubChem CID 135096654) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
PubChem CID135096654
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
SMILESCCOc1c(CN(C)C(=O)[C@@H]2CC[C@H](O)[C@H](OC)C2)cccc1OC
InChIInChI=1S/C19H29NO5/c1-5-25-18-14(7-6-8-16(18)23-3)12-20(2)19(22)13-9-10-15(21)17(11-13)24-4/h6-8,13,15,17,21H,5,9-12H2,1-4H3/t13-,15+,17-/m1/s1
InChIKeyVLABNENAJWZHIK-UKPHBRMFSA-N
XLogP2.23
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methylacetamide
CID 91841851
(1R,3R,4S)-N-[2-(3-chlorophenoxy)ethyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide
CID 135097680
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
(1R,3R,4S)-4-hydroxy-3-methoxy-N-[(2-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 135102017
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
(1R,3R,4S)-N-[2-(2-chlorophenoxy)ethyl]-N-ethyl-4-hydroxy-3-methoxycyclohexane-1-carboxamide
CID 135103388
N-[(2-methoxyphenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 106739545
3-amino-N-[(2-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide;hydrochloride
CID 119738433
(1S,3R,4R)-3-amino-4-methoxy-N-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 163333943
4-(aminomethyl)-N-[(2-methoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 79511106
(2S)-2-(dimethylamino)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 97203312
(1S,3S,4S)-3-amino-4-hydroxy-N-[(2-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 155940113

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide (CID 135096654) is (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide is CCOc1c(CN(C)C(=O)[C@@H]2CC[C@H](O)[C@H](OC)C2)cccc1OC.
What is the InChIKey of (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
The InChIKey is VLABNENAJWZHIK-UKPHBRMFSA-N. The full InChI is InChI=1S/C19H29NO5/c1-5-25-18-14(7-6-8-16(18)23-3)12-20(2)19(22)13-9-10-15(21)17(11-13)24-4/h6-8,13,15,17,21H,5,9-12H2,1-4H3/t13-,15+,17-/m1/s1.
What are the key properties of (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide?
(1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 351.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-N-[(2-ethoxy-3-methoxyphenyl)methyl]-4-hydroxy-3-methoxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 135096654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).