1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C26H30N4O2 — CID 176727988

IUPAC1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCc3cccc(OC)c3)nc3ccccc23)CC1CC
InChIInChI=1S/C26H30N4O2/c1-4-20-18-29(15-16-30(20)25(31)5-2)26-22-11-6-7-12-23(22)27-24(28-26)14-13-19-9-8-10-21(17-19)32-3/h5-12,17,20H,2,4,13-16,18H2,1,3H3
InChIKeyMWOUXLFZJPMKCN-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.04
Rot. Bonds7

About 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 176727988) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID176727988
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(CCc3cccc(OC)c3)nc3ccccc23)CC1CC
InChIInChI=1S/C26H30N4O2/c1-4-20-18-29(15-16-30(20)25(31)5-2)26-22-11-6-7-12-23(22)27-24(28-26)14-13-19-9-8-10-21(17-19)32-3/h5-12,17,20H,2,4,13-16,18H2,1,3H3
InChIKeyMWOUXLFZJPMKCN-UHFFFAOYSA-N
XLogP4.04
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-ethoxy-2-[(E)-2-(4-fluoro-3-methoxyphenyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
CID 176727983
1-[(2S)-4-[6-ethoxy-2-[(E)-2-(5-fluoro-4-methoxy-6-methyl-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
CID 176727986
1-[(2S)-4-[6-cyclopropyloxy-2-[(E)-2-(5-fluoro-4-methoxy-2-pyridinyl)ethenyl]quinazolin-4-yl]-2-ethylpiperazin-1-yl]prop-2-en-1-one
CID 176727989
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 5037446
N-[2-(3-methoxyphenyl)ethyl]-2-(3-methylpiperidin-1-yl)quinoline-4-carboxamide
CID 46090943
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 3938997
[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 5015593
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]octan-1-one
CID 4692020
1-adamantyl-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 3983990
2-(4-methoxyphenyl)-1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 5161595
1-ethyl-3-[(3R)-3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
CID 30451443
[2-(2,2-diphenylethyl)-4-(3-methoxyphenyl)piperazin-1-yl]-phenylmethanone
CID 87612860

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 176727988) is 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(CCc3cccc(OC)c3)nc3ccccc23)CC1CC.
What is the InChIKey of 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MWOUXLFZJPMKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-4-20-18-29(15-16-30(20)25(31)5-2)26-22-11-6-7-12-23(22)27-24(28-26)14-13-19-9-8-10-21(17-19)32-3/h5-12,17,20H,2,4,13-16,18H2,1,3H3.
What are the key properties of 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.55 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-[2-[2-(3-methoxyphenyl)ethyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176727988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).