3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one

C23H27N5O3 — CID 177395997

IUPAC3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one
SMILESCCCCn1c(Nc2ccc([N+](=O)[O-])cc2)nc2cccc(N3CCCCC3)c2c1=O
InChIInChI=1S/C23H27N5O3/c1-2-3-16-27-22(29)21-19(8-7-9-20(21)26-14-5-4-6-15-26)25-23(27)24-17-10-12-18(13-11-17)28(30)31/h7-13H,2-6,14-16H2,1H3,(H,24,25)
InChIKeyPCBORURAZFNCMD-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.84
Rot. Bonds7

About 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one

3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one (PubChem CID 177395997) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one.

Molecular Properties

Compound Name3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one
PubChem CID177395997
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one
SMILESCCCCn1c(Nc2ccc([N+](=O)[O-])cc2)nc2cccc(N3CCCCC3)c2c1=O
InChIInChI=1S/C23H27N5O3/c1-2-3-16-27-22(29)21-19(8-7-9-20(21)26-14-5-4-6-15-26)25-23(27)24-17-10-12-18(13-11-17)28(30)31/h7-13H,2-6,14-16H2,1H3,(H,24,25)
InChIKeyPCBORURAZFNCMD-UHFFFAOYSA-N
XLogP4.84
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one 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-butyl-2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 23625767
4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine
CID 86065633
1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one
CID 58577721
2-anilino-3-propylquinazolin-4-one
CID 10901968
2-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]acetic acid
CID 67993564
1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione
CID 139057814
N-(4-nitrophenyl)-N'-(2-pyrrolidin-1-ylquinazolin-4-yl)ethane-1,2-diamine
CID 2956962
2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid
CID 56690839
N-(4-butoxyphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489348
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
4-N,4-N-diethyl-1-N-(1-pentylbenzimidazol-2-yl)benzene-1,4-diamine
CID 4697855

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one?
The IUPAC name of 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one (CID 177395997) is 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one.
What is the SMILES notation for 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one?
The canonical SMILES for 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one is CCCCn1c(Nc2ccc([N+](=O)[O-])cc2)nc2cccc(N3CCCCC3)c2c1=O.
What is the InChIKey of 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one?
The InChIKey is PCBORURAZFNCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-2-3-16-27-22(29)21-19(8-7-9-20(21)26-14-5-4-6-15-26)25-23(27)24-17-10-12-18(13-11-17)28(30)31/h7-13H,2-6,14-16H2,1H3,(H,24,25).
What are the key properties of 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one?
3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one has a molecular weight of 421.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one is sourced from PubChem (CID 177395997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).