N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C20H30N2O4 — CID 75355316

IUPACN-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCCCCN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-24-17-14-16(15-18(25-2)20(17)26-3)8-9-19(23)21-10-4-5-11-22-12-6-7-13-22/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,21,23)
InChIKeyNZCLUTRPONINLL-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.72
Rot. Bonds10

About N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 75355316) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID75355316
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC NameN-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)NCCCCN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C20H30N2O4/c1-24-17-14-16(15-18(25-2)20(17)26-3)8-9-19(23)21-10-4-5-11-22-12-6-7-13-22/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,21,23)
InChIKeyNZCLUTRPONINLL-UHFFFAOYSA-N
XLogP2.72
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
(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-(3-methoxyphenyl)-N-(4-pyrrolidin-1-ylbutyl)prop-2-enamide
CID 27397147
(E)-6-[4-[(E)-4-oxo-6-(3,4,5-trimethoxyphenyl)hex-5-enyl]-1,4-diazepan-1-yl]-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 71502335
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
CID 46417905
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 78780979
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 76858477
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 52609236
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
methyl 2,5-bis[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]pentanoate
CID 15957875

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 75355316) is N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)NCCCCN2CCCC2)cc(OC)c1OC.
What is the InChIKey of N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is NZCLUTRPONINLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-24-17-14-16(15-18(25-2)20(17)26-3)8-9-19(23)21-10-4-5-11-22-12-6-7-13-22/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,21,23).
What are the key properties of N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 362.47 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 75355316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).