1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol

C19H29ClN2O3 — CID 131943086

IUPAC1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
SMILESC=CCOc1cc(Cl)c(CN2CCCC(O)(CN(C)C)C2)cc1OC
InChIInChI=1S/C19H29ClN2O3/c1-5-9-25-18-11-16(20)15(10-17(18)24-4)12-22-8-6-7-19(23,14-22)13-21(2)3/h5,10-11,23H,1,6-9,12-14H2,2-4H3
InChIKeyRMPCZENVXWGRPH-UHFFFAOYSA-N
MW368.91 g/mol
LogP2.80
Rot. Bonds8

About 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol

1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol (PubChem CID 131943086) has the molecular formula C19H29ClN2O3 and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
PubChem CID131943086
Molecular FormulaC19H29ClN2O3
Molecular Weight368.91 g/mol
Exact Mass368.19
IUPAC Name1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
SMILESC=CCOc1cc(Cl)c(CN2CCCC(O)(CN(C)C)C2)cc1OC
InChIInChI=1S/C19H29ClN2O3/c1-5-9-25-18-11-16(20)15(10-17(18)24-4)12-22-8-6-7-19(23,14-22)13-21(2)3/h5,10-11,23H,1,6-9,12-14H2,2-4H3
InChIKeyRMPCZENVXWGRPH-UHFFFAOYSA-N
XLogP2.80
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 131911841
(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95711954
1-[(3,5-dichloro-4-pyridinyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
CID 56916014
(3R)-1-[[4-(4-chlorophenoxy)phenyl]methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
CID 95871785
2-[[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]benzoic acid
CID 77081860
(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95730390
(3S)-3-[(dimethylamino)methyl]-1-[[3-(2-methylpropoxy)phenyl]methyl]piperidin-3-ol
CID 95889308
(3R)-3-[(dimethylamino)methyl]-1-(quinolin-5-ylmethyl)piperidin-3-ol
CID 95897724
(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol
CID 99935983
1-[4-[[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 99932555
(3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133111724
(3S)-3-[(dimethylamino)methyl]-1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-ol
CID 95882427

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol?
The IUPAC name of 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol (CID 131943086) is 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol.
What is the SMILES notation for 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol?
The canonical SMILES for 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol is C=CCOc1cc(Cl)c(CN2CCCC(O)(CN(C)C)C2)cc1OC.
What is the InChIKey of 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol?
The InChIKey is RMPCZENVXWGRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O3/c1-5-9-25-18-11-16(20)15(10-17(18)24-4)12-22-8-6-7-19(23,14-22)13-21(2)3/h5,10-11,23H,1,6-9,12-14H2,2-4H3.
What are the key properties of 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol?
1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol has a molecular weight of 368.91 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol is sourced from PubChem (CID 131943086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).