3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one

C18H26N2O2 — CID 82153381

IUPAC3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESC=CCOc1ccc(CCC(=O)N2CCC(C)CC2)cc1N
InChIInChI=1S/C18H26N2O2/c1-3-12-22-17-6-4-15(13-16(17)19)5-7-18(21)20-10-8-14(2)9-11-20/h3-4,6,13-14H,1,5,7-12,19H2,2H3
InChIKeyUUTGWIZZIVRMJG-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.02
Rot. Bonds6

About 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one

3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 82153381) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID82153381
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESC=CCOc1ccc(CCC(=O)N2CCC(C)CC2)cc1N
InChIInChI=1S/C18H26N2O2/c1-3-12-22-17-6-4-15(13-16(17)19)5-7-18(21)20-10-8-14(2)9-11-20/h3-4,6,13-14H,1,5,7-12,19H2,2H3
InChIKeyUUTGWIZZIVRMJG-UHFFFAOYSA-N
XLogP3.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-amino-4-prop-2-enoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 82153379
3-(3-amino-4-prop-2-enoxyphenyl)-1-piperidin-1-ylpropan-1-one
CID 82153393
3-[3-amino-4-(2-methylpropoxy)phenyl]-1-piperidin-1-ylpropan-1-one
CID 82153351
3-(4-acetyl-2-aminophenoxy)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 82064136
prop-2-enyl 4-[3-(3,4-dimethoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 108569790
3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071355
(3-bromo-4-prop-2-enoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 17067207
prop-2-enyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566504
3-(3-amino-4-methoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 82153341
3-(3-amino-4-methoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071342
3-(3-amino-4-prop-2-enoxyphenyl)-N-ethyl-N-phenylpropanamide
CID 82153394
3-[3,4-bis(prop-2-enoxy)phenyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;3-[3,4-bis(prop-2-enoxy)phenyl]propanoic acid
CID 167560593

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one (CID 82153381) is 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one is C=CCOc1ccc(CCC(=O)N2CCC(C)CC2)cc1N.
What is the InChIKey of 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is UUTGWIZZIVRMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-12-22-17-6-4-15(13-16(17)19)5-7-18(21)20-10-8-14(2)9-11-20/h3-4,6,13-14H,1,5,7-12,19H2,2H3.
What are the key properties of 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one?
3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 302.42 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-prop-2-enoxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 82153381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).