2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

C22H29N3O3 — CID 72691737

IUPAC2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)C=Cc2ccc(OCCC)cc2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-12-23-21(26)18-24-13-5-14-25(16-15-24)22(27)11-8-19-6-9-20(10-7-19)28-17-4-2/h1,6-11H,4-5,12-18H2,2H3,(H,23,26)
InChIKeyBBZKZDQCMUPUOF-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.77
Rot. Bonds8

About 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (PubChem CID 72691737) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
PubChem CID72691737
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(C(=O)C=Cc2ccc(OCCC)cc2)CC1
InChIInChI=1S/C22H29N3O3/c1-3-12-23-21(26)18-24-13-5-14-25(16-15-24)22(27)11-8-19-6-9-20(10-7-19)28-17-4-2/h1,6-11H,4-5,12-18H2,2H3,(H,23,26)
InChIKeyBBZKZDQCMUPUOF-UHFFFAOYSA-N
XLogP1.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(4-aminopiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 82365942
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(E)-3-(4-prop-2-ynoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 170899876
(E)-1-(4-propan-2-ylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774798
(E)-1-(4-cyclopentylpiperazin-1-yl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 55774520
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(4-propoxyphenyl)methyl]acetamide
CID 78899254
N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
CID 78863171
N-ethyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39569178
N-(2-methoxyethyl)-2-[4-[(E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 8541640
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
(E)-3-(4-methylphenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 55359738
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (CID 72691737) is 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCCN(C(=O)C=Cc2ccc(OCCC)cc2)CC1.
What is the InChIKey of 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is BBZKZDQCMUPUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-3-12-23-21(26)18-24-13-5-14-25(16-15-24)22(27)11-8-19-6-9-20(10-7-19)28-17-4-2/h1,6-11H,4-5,12-18H2,2H3,(H,23,26).
What are the key properties of 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 383.49 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-propoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 72691737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).