N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide

C14H14ClN3O — CID 170489399

IUPACN-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc2c(Cl)ncnc2c1
InChIInChI=1S/C14H14ClN3O/c1-10(19)16-7-3-2-4-11-5-6-12-13(8-11)17-9-18-14(12)15/h2,4-6,8-9H,3,7H2,1H3,(H,16,19)
InChIKeyOKDOXXWIUCWMGR-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.82
Rot. Bonds4

About N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide

N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide (PubChem CID 170489399) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide
PubChem CID170489399
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC NameN-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide
SMILESCC(=O)NCCC=Cc1ccc2c(Cl)ncnc2c1
InChIInChI=1S/C14H14ClN3O/c1-10(19)16-7-3-2-4-11-5-6-12-13(8-11)17-9-18-14(12)15/h2,4-6,8-9H,3,7H2,1H3,(H,16,19)
InChIKeyOKDOXXWIUCWMGR-UHFFFAOYSA-N
XLogP2.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chloroquinazolin-6-yl)prop-2-enyl]acetamide
CID 169466581
4-chloro-7-(3-chloroprop-1-enyl)quinazoline
CID 169478006
N-[4-[4-chloro-3-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488489
N-[4-(2-methyl-4-pyridinyl)but-3-enyl]acetamide
CID 170488142
N-[4-(3-amino-4-hydroxyphenyl)but-3-enyl]acetamide
CID 170488438
N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
N-[4-[4-(chloromethyl)phenyl]but-3-enyl]acetamide
CID 170488172
N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
CID 170488071
N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
CID 170488654
N-[4-(6-chloropyridazin-3-yl)but-3-enyl]acetamide
CID 170489699
N-[4-[4-(hydrazinecarbonyl)phenyl]but-3-enyl]acetamide
CID 170489043
N-[4-(3-fluoro-4-methylphenyl)but-3-enyl]acetamide
CID 170488192

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide?
The IUPAC name of N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide (CID 170489399) is N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide.
What is the SMILES notation for N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide?
The canonical SMILES for N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide is CC(=O)NCCC=Cc1ccc2c(Cl)ncnc2c1.
What is the InChIKey of N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide?
The InChIKey is OKDOXXWIUCWMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-10(19)16-7-3-2-4-11-5-6-12-13(8-11)17-9-18-14(12)15/h2,4-6,8-9H,3,7H2,1H3,(H,16,19).
What are the key properties of N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide?
N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide has a molecular weight of 275.74 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroquinazolin-7-yl)but-3-enyl]acetamide is sourced from PubChem (CID 170489399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).