N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide

C22H21N3O4 — CID 90575511

IUPACN-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESCOc1ccccc1OCC#CCNC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H21N3O4/c1-28-19-10-4-5-11-20(19)29-15-7-6-13-23-21(26)12-14-25-16-24-18-9-3-2-8-17(18)22(25)27/h2-5,8-11,16H,12-15H2,1H3,(H,23,26)
InChIKeyKXALBAJAOMCSII-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.99
Rot. Bonds7

About N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide

N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide (PubChem CID 90575511) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide
PubChem CID90575511
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide
SMILESCOc1ccccc1OCC#CCNC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H21N3O4/c1-28-19-10-4-5-11-20(19)29-15-7-6-13-23-21(26)12-14-25-16-24-18-9-3-2-8-17(18)22(25)27/h2-5,8-11,16H,12-15H2,1H3,(H,23,26)
InChIKeyKXALBAJAOMCSII-UHFFFAOYSA-N
XLogP1.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide 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

3-[4-(2-methoxyphenoxy)but-2-ynyl]quinazolin-4-one
CID 2961330
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 90548339
3-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 26835382
N-[2-(2-methoxyphenyl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 34032078
N-(3,5-dimethoxyphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 4905328
N-[2-(methylamino)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide;hydrochloride
CID 119502460
N-[3-(2-methoxyethoxy)propyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 134041947
N-but-3-ynyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 90537872
N-(3-chloro-4-methoxyphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 4903088
methyl 3-oxo-5-(4-oxoquinazolin-3-yl)pentanoate
CID 46949976
N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
N-[(4-chlorophenyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1301490

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The IUPAC name of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide (CID 90575511) is N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide.
What is the SMILES notation for N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The canonical SMILES for N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide is COc1ccccc1OCC#CCNC(=O)CCn1cnc2ccccc2c1=O.
What is the InChIKey of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide?
The InChIKey is KXALBAJAOMCSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-28-19-10-4-5-11-20(19)29-15-7-6-13-23-21(26)12-14-25-16-24-18-9-3-2-8-17(18)22(25)27/h2-5,8-11,16H,12-15H2,1H3,(H,23,26).
What are the key properties of N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide?
N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide has a molecular weight of 391.43 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide is sourced from PubChem (CID 90575511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).