N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

C20H30N2O3 — CID 76858477

IUPACN-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCCN2CCCCCC2)c(OC)c1
InChIInChI=1S/C20H30N2O3/c1-24-18-10-8-17(19(16-18)25-2)9-11-20(23)21-12-7-15-22-13-5-3-4-6-14-22/h8-11,16H,3-7,12-15H2,1-2H3,(H,21,23)
InChIKeyFLUCMXTXROBGLB-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.10
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide

N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 76858477) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
PubChem CID76858477
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NCCCN2CCCCCC2)c(OC)c1
InChIInChI=1S/C20H30N2O3/c1-24-18-10-8-17(19(16-18)25-2)9-11-20(23)21-12-7-15-22-13-5-3-4-6-14-22/h8-11,16H,3-7,12-15H2,1-2H3,(H,21,23)
InChIKeyFLUCMXTXROBGLB-UHFFFAOYSA-N
XLogP3.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78781003
(E)-3-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
CID 27397147
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 71495779
(E)-3-(2,4-dimethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 37315728
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-3-(2,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 1178359
(E)-3-(2,4-dimethoxyphenyl)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]prop-2-enamide
CID 46481946
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341
(E)-3-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 35742707

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide (CID 76858477) is N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)NCCCN2CCCCCC2)c(OC)c1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is FLUCMXTXROBGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-24-18-10-8-17(19(16-18)25-2)9-11-20(23)21-12-7-15-22-13-5-3-4-6-14-22/h8-11,16H,3-7,12-15H2,1-2H3,(H,21,23).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide?
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 346.47 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 76858477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).