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

C22H30N2O4 — CID 108935081

IUPAC(E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)/C=C/C3CCCC3)CC2)cc1OC
InChIInChI=1S/C22H30N2O4/c1-27-19-10-9-18(16-20(19)28-2)22(26)24-13-5-12-23(14-15-24)21(25)11-8-17-6-3-4-7-17/h8-11,16-17H,3-7,12-15H2,1-2H3/b11-8+
InChIKeyIFSVOIHUUGKPLM-DHZHZOJOSA-N
MW386.49 g/mol
LogP3.12
Rot. Bonds5

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

(E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 108935081) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID108935081
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)/C=C/C3CCCC3)CC2)cc1OC
InChIInChI=1S/C22H30N2O4/c1-27-19-10-9-18(16-20(19)28-2)22(26)24-13-5-12-23(14-15-24)21(25)11-8-17-6-3-4-7-17/h8-11,16-17H,3-7,12-15H2,1-2H3/b11-8+
InChIKeyIFSVOIHUUGKPLM-DHZHZOJOSA-N
XLogP3.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-cyclohexyl-N-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]prop-2-enamide
CID 108935727
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 108935060
(E)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 108935064
[3-[4-[(E)-3-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
CID 47085264
(E)-3-(2-bromophenyl)-1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 33007245
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812

Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 108935081) is (E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one is COc1ccc(C(=O)N2CCCN(C(=O)/C=C/C3CCCC3)CC2)cc1OC.
What is the InChIKey of (E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is IFSVOIHUUGKPLM-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-27-19-10-9-18(16-20(19)28-2)22(26)24-13-5-12-23(14-15-24)21(25)11-8-17-6-3-4-7-17/h8-11,16-17H,3-7,12-15H2,1-2H3/b11-8+.
What are the key properties of (E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 386.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108935081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).