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

C17H25N3O2 — CID 82153471

IUPAC(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C\C(=O)N2CCCNCC2)cc1N
InChIInChI=1S/C17H25N3O2/c1-13(2)22-16-6-4-14(12-15(16)18)5-7-17(21)20-10-3-8-19-9-11-20/h4-7,12-13,19H,3,8-11,18H2,1-2H3/b7-5-
InChIKeyKSPGVRKUFXXRGL-ALCCZGGFSA-N
MW303.41 g/mol
LogP1.89
Rot. Bonds4

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

(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 82153471) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID82153471
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C\C(=O)N2CCCNCC2)cc1N
InChIInChI=1S/C17H25N3O2/c1-13(2)22-16-6-4-14(12-15(16)18)5-7-17(21)20-10-3-8-19-9-11-20/h4-7,12-13,19H,3,8-11,18H2,1-2H3/b7-5-
InChIKeyKSPGVRKUFXXRGL-ALCCZGGFSA-N
XLogP1.89
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one with MolForge

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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
(Z)-3-(3-amino-4-butoxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one
CID 94760111
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 126781131
1-piperazin-1-yl-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 54096458
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781130
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 82153459
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 94760081
(Z)-3-[3-amino-4-(2-methylpropoxy)phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 82153475
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
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one (CID 82153471) is (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one is CC(C)Oc1ccc(/C=C\C(=O)N2CCCNCC2)cc1N.
What is the InChIKey of (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is KSPGVRKUFXXRGL-ALCCZGGFSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13(2)22-16-6-4-14(12-15(16)18)5-7-17(21)20-10-3-8-19-9-11-20/h4-7,12-13,19H,3,8-11,18H2,1-2H3/b7-5-.
What are the key properties of (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one?
(Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 303.41 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-amino-4-propan-2-yloxyphenyl)-1-(1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 82153471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).