cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride

C18H30ClNO5 — CID 127021192

IUPACcis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride
SMILESCOCCOCC1(CNCc2cccc(OC)c2)C[C@@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C18H29NO5.ClH/c1-22-6-7-24-13-18(9-16(20)17(21)10-18)12-19-11-14-4-3-5-15(8-14)23-2;/h3-5,8,16-17,19-21H,6-7,9-13H2,1-2H3;1H/t16-,17+,18?;
InChIKeyHREHRQOTGKPNPZ-IESHXZMMSA-N
MW375.89 g/mol
LogP1.37
Rot. Bonds10

About cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride

cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride (PubChem CID 127021192) has the molecular formula C18H30ClNO5 and a molecular weight of 375.89 g/mol. Its IUPAC name is cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Namecis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride
PubChem CID127021192
Molecular FormulaC18H30ClNO5
Molecular Weight375.89 g/mol
Exact Mass375.18
IUPAC Namecis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride
SMILESCOCCOCC1(CNCc2cccc(OC)c2)C[C@@H](O)[C@@H](O)C1.Cl
InChIInChI=1S/C18H29NO5.ClH/c1-22-6-7-24-13-18(9-16(20)17(21)10-18)12-19-11-14-4-3-5-15(8-14)23-2;/h3-5,8,16-17,19-21H,6-7,9-13H2,1-2H3;1H/t16-,17+,18?;
InChIKeyHREHRQOTGKPNPZ-IESHXZMMSA-N
XLogP1.37
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.89
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 115244164
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CID 114750075
2-methoxy-N-[(3-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 17295666
4-methoxy-N-[(3-methoxyphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 104625005
N-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]ethanamine
CID 104560645
1-cyclobutyl-N-[(3-methoxyphenyl)methyl]methanamine
CID 43298537
N-[2-(2-methoxyethoxy)ethyl]-2-(3-methoxyphenyl)acetamide
CID 86985384
3-[[(3-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 111629704
2-(cyclopropylmethylamino)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 119678219
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
2-[(3-methoxyphenyl)methylamino]ethyl 2-methoxyacetate
CID 82533040
1-(3-chlorocyclopentyl)-N-[(3-methoxyphenyl)methyl]methanamine
CID 106121121

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride (CID 127021192) is cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride is COCCOCC1(CNCc2cccc(OC)c2)C[C@@H](O)[C@@H](O)C1.Cl.
What is the InChIKey of cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride?
The InChIKey is HREHRQOTGKPNPZ-IESHXZMMSA-N. The full InChI is InChI=1S/C18H29NO5.ClH/c1-22-6-7-24-13-18(9-16(20)17(21)10-18)12-19-11-14-4-3-5-15(8-14)23-2;/h3-5,8,16-17,19-21H,6-7,9-13H2,1-2H3;1H/t16-,17+,18?;.
What are the key properties of cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride?
cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride has a molecular weight of 375.89 g/mol, XLogP of 1.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-4-(2-methoxyethoxymethyl)-4-[[(3-methoxyphenyl)methylamino]methyl]cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 127021192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).