1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone

C18H25ClN2O2 — CID 71927585

IUPAC1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESC=CCOc1ccc(CNC2CCN(C(C)=O)CC2C)cc1Cl
InChIInChI=1S/C18H25ClN2O2/c1-4-9-23-18-6-5-15(10-16(18)19)11-20-17-7-8-21(14(3)22)12-13(17)2/h4-6,10,13,17,20H,1,7-9,11-12H2,2-3H3
InChIKeyCFTRNCPSBWIOAV-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.25
Rot. Bonds6

About 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone

1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 71927585) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
PubChem CID71927585
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Name1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESC=CCOc1ccc(CNC2CCN(C(C)=O)CC2C)cc1Cl
InChIInChI=1S/C18H25ClN2O2/c1-4-9-23-18-6-5-15(10-16(18)19)11-20-17-7-8-21(14(3)22)12-13(17)2/h4-6,10,13,17,20H,1,7-9,11-12H2,2-3H3
InChIKeyCFTRNCPSBWIOAV-UHFFFAOYSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101122
1-[(3R,4S)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97101125
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559
1-[(3R,4S)-4-[[3-(2-methoxyethoxy)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093572
1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093546
1-[(3R,4R)-4-[[4-(azepan-1-yl)phenyl]methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97093520
[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513568
cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 97029688
4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
CID 97093571
1-[4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927531
4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid
CID 90782417
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 56824101

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone (CID 71927585) is 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone is C=CCOc1ccc(CNC2CCN(C(C)=O)CC2C)cc1Cl.
What is the InChIKey of 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is CFTRNCPSBWIOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-4-9-23-18-6-5-15(10-16(18)19)11-20-17-7-8-21(14(3)22)12-13(17)2/h4-6,10,13,17,20H,1,7-9,11-12H2,2-3H3.
What are the key properties of 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone?
1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 336.86 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 71927585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).