2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one

C21H24N4O — CID 158822658

IUPAC2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one
SMILESNC(CC(=O)CCCNc1ncnc2ccccc12)Cc1ccccc1
InChIInChI=1S/C21H24N4O/c22-17(13-16-7-2-1-3-8-16)14-18(26)9-6-12-23-21-19-10-4-5-11-20(19)24-15-25-21/h1-5,7-8,10-11,15,17H,6,9,12-14,22H2,(H,23,24,25)
InChIKeyIWBJBAQNDAEYMF-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.35
Rot. Bonds9

About 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one

2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one (PubChem CID 158822658) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one.

Molecular Properties

Compound Name2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one
PubChem CID158822658
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one
SMILESNC(CC(=O)CCCNc1ncnc2ccccc12)Cc1ccccc1
InChIInChI=1S/C21H24N4O/c22-17(13-16-7-2-1-3-8-16)14-18(26)9-6-12-23-21-19-10-4-5-11-20(19)24-15-25-21/h1-5,7-8,10-11,15,17H,6,9,12-14,22H2,(H,23,24,25)
InChIKeyIWBJBAQNDAEYMF-UHFFFAOYSA-N
XLogP3.35
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.35
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-butan-2-yl-4-(quinazolin-4-ylamino)butanamide
CID 110436131
3-phenyl-2-(quinazolin-4-ylamino)propanoate
CID 3679551
2-methyl-4-(quinazolin-4-ylamino)butanoic acid
CID 80539709
N-(pyridin-2-ylmethyl)-4-(quinazolin-4-ylamino)butanamide
CID 110436147
N-[3-(dimethylamino)propyl]-4-(quinazolin-4-ylamino)butanamide
CID 110436139
N,N-bis(2-methoxyethyl)-4-(quinazolin-4-ylamino)butanamide
CID 110436988
N-(4-hydroxycyclohexyl)-4-(quinazolin-4-ylamino)butanamide
CID 110436172
N-tert-butyl-3-(quinazolin-4-ylamino)propanamide
CID 115609152
N-(2-phenylmethoxyethyl)quinazolin-4-amine
CID 12928829
N-(10-phenoxydecyl)quinazolin-4-amine
CID 20545322
4-(3-phenylpropylamino)quinazolin-7-ol
CID 137026727
(2R)-2-[(4-fluorophenyl)methyl]-3-(quinazolin-4-ylamino)propanamide
CID 95321688

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one?
The IUPAC name of 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one (CID 158822658) is 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one.
What is the SMILES notation for 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one?
The canonical SMILES for 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one is NC(CC(=O)CCCNc1ncnc2ccccc12)Cc1ccccc1.
What is the InChIKey of 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one?
The InChIKey is IWBJBAQNDAEYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c22-17(13-16-7-2-1-3-8-16)14-18(26)9-6-12-23-21-19-10-4-5-11-20(19)24-15-25-21/h1-5,7-8,10-11,15,17H,6,9,12-14,22H2,(H,23,24,25).
What are the key properties of 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one?
2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one has a molecular weight of 348.45 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-phenyl-7-(quinazolin-4-ylamino)heptan-4-one is sourced from PubChem (CID 158822658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).