(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

C15H21N3O — CID 115342717

IUPAC(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C15H21N3O/c1-17-8-3-9-18(11-10-17)15(19)7-6-13-4-2-5-14(16)12-13/h2,4-7,12H,3,8-11,16H2,1H3/b7-6+
InChIKeyHNILTRRXDAHSAF-VOTSOKGWSA-N
MW259.35 g/mol
LogP1.45
Rot. Bonds2

About (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 115342717) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID115342717
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C15H21N3O/c1-17-8-3-9-18(11-10-17)15(19)7-6-13-4-2-5-14(16)12-13/h2,4-7,12H,3,8-11,16H2,1H3/b7-6+
InChIKeyHNILTRRXDAHSAF-VOTSOKGWSA-N
XLogP1.45
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.45
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

(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 115342682
(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 78832553
2-hydroxy-3-[3-[(E)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 170157097
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 115343530
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 115342717) is (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is CN1CCCN(C(=O)/C=C/c2cccc(N)c2)CC1.
What is the InChIKey of (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is HNILTRRXDAHSAF-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H21N3O/c1-17-8-3-9-18(11-10-17)15(19)7-6-13-4-2-5-14(16)12-13/h2,4-7,12H,3,8-11,16H2,1H3/b7-6+.
What are the key properties of (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 115342717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).