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

C22H26N2O2 — CID 78832553

IUPAC(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C22H26N2O2/c1-23-13-6-14-24(16-15-23)22(25)12-11-19-9-5-10-21(17-19)26-18-20-7-3-2-4-8-20/h2-5,7-12,17H,6,13-16,18H2,1H3/b12-11+
InChIKeyKKFHCKRHYUQUOS-VAWYXSNFSA-N
MW350.46 g/mol
LogP3.44
Rot. Bonds5

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

(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 78832553) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID78832553
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C22H26N2O2/c1-23-13-6-14-24(16-15-23)22(25)12-11-19-9-5-10-21(17-19)26-18-20-7-3-2-4-8-20/h2-5,7-12,17H,6,13-16,18H2,1H3/b12-11+
InChIKeyKKFHCKRHYUQUOS-VAWYXSNFSA-N
XLogP3.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 86941346
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-1-(azepan-1-yl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 724601
(E)-3-(3-phenylmethoxyphenyl)-1-(3-pyrazol-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 86881853
1-[4-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 72688368
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
N-[2-[3-(3-phenylmethoxyphenyl)prop-2-enoylamino]phenyl]pyrrolidine-1-carboxamide
CID 55736389
(E)-3-(3-phenylmethoxyphenyl)-1-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 86906381
3-methyl-4-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]piperazin-2-one
CID 72685653
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one (CID 78832553) is (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is CN1CCCN(C(=O)/C=C/c2cccc(OCc3ccccc3)c2)CC1.
What is the InChIKey of (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is KKFHCKRHYUQUOS-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-23-13-6-14-24(16-15-23)22(25)12-11-19-9-5-10-21(17-19)26-18-20-7-3-2-4-8-20/h2-5,7-12,17H,6,13-16,18H2,1H3/b12-11+.
What are the key properties of (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 350.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 78832553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).