acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide

C19H29ClN2O5 — CID 155938513

IUPACacetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCC(=O)O.CC(C)Oc1ccc(Cl)cc1CNC(=O)[C@H]1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C17H25ClN2O3.C2H4O2/c1-10(2)23-16-6-4-13(18)7-12(16)9-20-17(22)11-3-5-15(21)14(19)8-11;1-2(3)4/h4,6-7,10-11,14-15,21H,3,5,8-9,19H2,1-2H3,(H,20,22);1H3,(H,3,4)/t11-,14+,15+;/m0./s1
InChIKeyOXXVXEXFAULILT-ZOOLKIEGSA-N
MW400.90 g/mol
LogP2.32
Rot. Bonds5

About acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide

acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide (PubChem CID 155938513) has the molecular formula C19H29ClN2O5 and a molecular weight of 400.90 g/mol. Its IUPAC name is acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nameacetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide
PubChem CID155938513
Molecular FormulaC19H29ClN2O5
Molecular Weight400.90 g/mol
Exact Mass400.18
IUPAC Nameacetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide
SMILESCC(=O)O.CC(C)Oc1ccc(Cl)cc1CNC(=O)[C@H]1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C17H25ClN2O3.C2H4O2/c1-10(2)23-16-6-4-13(18)7-12(16)9-20-17(22)11-3-5-15(21)14(19)8-11;1-2(3)4/h4,6-7,10-11,14-15,21H,3,5,8-9,19H2,1-2H3,(H,20,22);1H3,(H,3,4)/t11-,14+,15+;/m0./s1
InChIKeyOXXVXEXFAULILT-ZOOLKIEGSA-N
XLogP2.32
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

9-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991503
(2S)-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125440627
(2R)-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125440613
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119813987
(2R)-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-2-cyclopropylmorpholine-4-carboxamide
CID 125435853
3-amino-N-[[2-(difluoromethoxy)-5-methylphenyl]methyl]cyclohexane-1-carboxamide
CID 119812541
trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131515
acetic acid;(1S,3R,4R)-3-amino-4-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]cyclohexane-1-carboxamide
CID 155938523
3-amino-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]cyclopentane-1-carboxamide
CID 119766513
(2R)-2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 119340956
3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide
CID 111996932

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide?
The IUPAC name of acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide (CID 155938513) is acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide is CC(=O)O.CC(C)Oc1ccc(Cl)cc1CNC(=O)[C@H]1CC[C@@H](O)[C@H](N)C1.
What is the InChIKey of acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide?
The InChIKey is OXXVXEXFAULILT-ZOOLKIEGSA-N. The full InChI is InChI=1S/C17H25ClN2O3.C2H4O2/c1-10(2)23-16-6-4-13(18)7-12(16)9-20-17(22)11-3-5-15(21)14(19)8-11;1-2(3)4/h4,6-7,10-11,14-15,21H,3,5,8-9,19H2,1-2H3,(H,20,22);1H3,(H,3,4)/t11-,14+,15+;/m0./s1.
What are the key properties of acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide?
acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide has a molecular weight of 400.90 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1S,3R,4R)-3-amino-N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-4-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 155938513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).