(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C18H27N3O2 — CID 94760081

IUPAC(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)COc1ccc(/C=C\C(=O)N2CCN(C)CC2)cc1N
InChIInChI=1S/C18H27N3O2/c1-14(2)13-23-17-6-4-15(12-16(17)19)5-7-18(22)21-10-8-20(3)9-11-21/h4-7,12,14H,8-11,13,19H2,1-3H3/b7-5-
InChIKeyADRNNRRSPLNBGK-ALCCZGGFSA-N
MW317.43 g/mol
LogP2.09
Rot. Bonds5

About (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 94760081) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID94760081
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCC(C)COc1ccc(/C=C\C(=O)N2CCN(C)CC2)cc1N
InChIInChI=1S/C18H27N3O2/c1-14(2)13-23-17-6-4-15(12-16(17)19)5-7-18(22)21-10-8-20(3)9-11-21/h4-7,12,14H,8-11,13,19H2,1-3H3/b7-5-
InChIKeyADRNNRRSPLNBGK-ALCCZGGFSA-N
XLogP2.09
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylpropoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 82153475
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(azepan-1-yl)prop-2-en-1-one
CID 82153453
(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
3-(3-bromo-4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 73452795
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9152183
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 26590610
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 71747694
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
CID 82153471
(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
CID 94760111
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 94760081) is (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CC(C)COc1ccc(/C=C\C(=O)N2CCN(C)CC2)cc1N.
What is the InChIKey of (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is ADRNNRRSPLNBGK-ALCCZGGFSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-14(2)13-23-17-6-4-15(12-16(17)19)5-7-18(22)21-10-8-20(3)9-11-21/h4-7,12,14H,8-11,13,19H2,1-3H3/b7-5-.
What are the key properties of (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 317.43 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 94760081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).