4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide

C21H21ClN4O3 — CID 30753783

IUPAC4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide
SMILESO=C(CCCn1cnc2ccccc2c1=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3/c22-16-9-7-15(8-10-16)20(28)24-12-11-23-19(27)6-3-13-26-14-25-18-5-2-1-4-17(18)21(26)29/h1-2,4-5,7-10,14H,3,6,11-13H2,(H,23,27)(H,24,28)
InChIKeyOVTLFZDEOCPYFP-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.38
Rot. Bonds8

About 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide

4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide (PubChem CID 30753783) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide
PubChem CID30753783
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide
SMILESO=C(CCCn1cnc2ccccc2c1=O)NCCNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN4O3/c22-16-9-7-15(8-10-16)20(28)24-12-11-23-19(27)6-3-13-26-14-25-18-5-2-1-4-17(18)21(26)29/h1-2,4-5,7-10,14H,3,6,11-13H2,(H,23,27)(H,24,28)
InChIKeyOVTLFZDEOCPYFP-UHFFFAOYSA-N
XLogP2.38
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1301490
N-nonyl-4-(4-oxoquinazolin-3-yl)butanamide
CID 43052254
N-[(4-chlorophenyl)-phenylmethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 46414369
N-(2,5-dichlorophenyl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 46666719
3-(4-oxoquinazolin-3-yl)propyl 4-chlorobenzoate
CID 30338391
N-[2-(methylamino)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide;hydrochloride
CID 119502460
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 30215788
N-[2-(2-methoxyphenyl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 34032078
N-[2-(3-fluorophenyl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 29292801
N-[2-(1H-benzimidazol-2-yl)ethyl]-6-(4-oxoquinazolin-3-yl)hexanamide
CID 75490053
4-(4-oxoquinazolin-3-yl)-N-[(1-phenylcyclopropyl)methyl]butanamide
CID 17419592
N-[3-(2-methoxyethoxy)propyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 134041947

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide (CID 30753783) is 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide is O=C(CCCn1cnc2ccccc2c1=O)NCCNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide?
The InChIKey is OVTLFZDEOCPYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-16-9-7-15(8-10-16)20(28)24-12-11-23-19(27)6-3-13-26-14-25-18-5-2-1-4-17(18)21(26)29/h1-2,4-5,7-10,14H,3,6,11-13H2,(H,23,27)(H,24,28).
What are the key properties of 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide?
4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide has a molecular weight of 412.88 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-oxoquinazolin-3-yl)butanoylamino]ethyl]benzamide is sourced from PubChem (CID 30753783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).