(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

C18H26N2O2 — CID 82153459

IUPAC(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C\C(=O)N2CCCCC2C)cc1N
InChIInChI=1S/C18H26N2O2/c1-13(2)22-17-9-7-15(12-16(17)19)8-10-18(21)20-11-5-4-6-14(20)3/h7-10,12-14H,4-6,11,19H2,1-3H3/b10-8-
InChIKeyXIBKNHLHUBEJHJ-NTMALXAHSA-N
MW302.42 g/mol
LogP3.47
Rot. Bonds4

About (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one

(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 82153459) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID82153459
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C\C(=O)N2CCCCC2C)cc1N
InChIInChI=1S/C18H26N2O2/c1-13(2)22-17-9-7-15(12-16(17)19)8-10-18(21)20-11-5-4-6-14(20)3/h7-10,12-14H,4-6,11,19H2,1-3H3/b10-8-
InChIKeyXIBKNHLHUBEJHJ-NTMALXAHSA-N
XLogP3.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(azepan-1-yl)prop-2-en-1-one
CID 82153453
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 78770360
(E)-3-(3-aminophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 115342584
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75981533
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
CID 82153471
3-(4-chlorophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 2931190
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
(E)-3-(4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 42905212
3-(4-chloro-3-nitrophenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 75616631
1-[3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 154775242
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 82153802
(2R)-2-(3-aminophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 100616621

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one (CID 82153459) is (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is CC(C)Oc1ccc(/C=C\C(=O)N2CCCCC2C)cc1N.
What is the InChIKey of (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is XIBKNHLHUBEJHJ-NTMALXAHSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(2)22-17-9-7-15(12-16(17)19)8-10-18(21)20-11-5-4-6-14(20)3/h7-10,12-14H,4-6,11,19H2,1-3H3/b10-8-.
What are the key properties of (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one?
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 302.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 82153459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).