(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one

C26H34N2O4 — CID 55917622

IUPAC(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1OC
InChIInChI=1S/C26H34N2O4/c1-4-5-19-32-24-13-7-21(20-25(24)31-3)8-14-26(29)28-16-6-15-27(17-18-28)22-9-11-23(30-2)12-10-22/h7-14,20H,4-6,15-19H2,1-3H3/b14-8+
InChIKeyLEUAWSPMHWKYNJ-RIYZIHGNSA-N
MW438.57 g/mol
LogP4.63
Rot. Bonds9

About (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 55917622) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID55917622
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1OC
InChIInChI=1S/C26H34N2O4/c1-4-5-19-32-24-13-7-21(20-25(24)31-3)8-14-26(29)28-16-6-15-27(17-18-28)22-9-11-23(30-2)12-10-22/h7-14,20H,4-6,15-19H2,1-3H3/b14-8+
InChIKeyLEUAWSPMHWKYNJ-RIYZIHGNSA-N
XLogP4.63
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
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(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
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(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
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(E)-3-(3-methoxy-4-propoxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 19167488
1-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-sulfonyl fluoride
CID 166409046
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
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CID 55742942
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-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
(E)-3-(4-butoxy-3-methoxyphenyl)-1-(2,2-dimethylmorpholin-4-yl)prop-2-en-1-one
CID 55675477
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 55917622) is (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one is CCCCOc1ccc(/C=C/C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1OC.
What is the InChIKey of (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is LEUAWSPMHWKYNJ-RIYZIHGNSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-4-5-19-32-24-13-7-21(20-25(24)31-3)8-14-26(29)28-16-6-15-27(17-18-28)22-9-11-23(30-2)12-10-22/h7-14,20H,4-6,15-19H2,1-3H3/b14-8+.
What are the key properties of (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 438.57 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55917622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).