acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide

C17H25ClN2O4 — CID 155971944

IUPACacetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)O.CN(Cc1cccc(Cl)c1)C(=O)[C@H]1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C15H21ClN2O2.C2H4O2/c1-18(9-10-3-2-4-12(16)7-10)15(20)11-5-6-14(19)13(17)8-11;1-2(3)4/h2-4,7,11,13-14,19H,5-6,8-9,17H2,1H3;1H3,(H,3,4)/t11-,13+,14+;/m0./s1
InChIKeyXPVZAKNRRVFWDH-IRIHETDOSA-N
MW356.85 g/mol
LogP1.88
Rot. Bonds3

About acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide

acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide (PubChem CID 155971944) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nameacetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
PubChem CID155971944
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Nameacetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)O.CN(Cc1cccc(Cl)c1)C(=O)[C@H]1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C15H21ClN2O2.C2H4O2/c1-18(9-10-3-2-4-12(16)7-10)15(20)11-5-6-14(19)13(17)8-11;1-2(3)4/h2-4,7,11,13-14,19H,5-6,8-9,17H2,1H3;1H3,(H,3,4)/t11-,13+,14+;/m0./s1
InChIKeyXPVZAKNRRVFWDH-IRIHETDOSA-N
XLogP1.88
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(3-chlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 54868902
(2S,4S)-N-[(3-chlorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120617586
N-[(3-chlorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 78982133
3-amino-N-[(3,5-dichlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 63045904
4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672699
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
(2R)-N-[(3-chlorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93367542
3-amino-N-methyl-N-[(3-methylsulfanylphenyl)methyl]cyclohexane-1-carboxamide
CID 156608399
2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 80996487
3-amino-N-methyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 115161620
2-amino-N-[(3-hydroxyphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 82237533
2-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 61117260

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide?
The IUPAC name of acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide (CID 155971944) is acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide is CC(=O)O.CN(Cc1cccc(Cl)c1)C(=O)[C@H]1CC[C@@H](O)[C@H](N)C1.
What is the InChIKey of acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide?
The InChIKey is XPVZAKNRRVFWDH-IRIHETDOSA-N. The full InChI is InChI=1S/C15H21ClN2O2.C2H4O2/c1-18(9-10-3-2-4-12(16)7-10)15(20)11-5-6-14(19)13(17)8-11;1-2(3)4/h2-4,7,11,13-14,19H,5-6,8-9,17H2,1H3;1H3,(H,3,4)/t11-,13+,14+;/m0./s1.
What are the key properties of acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide?
acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 356.85 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,3R,4R)-3-amino-N-[(3-chlorophenyl)methyl]-4-hydroxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 155971944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).