4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine

C16H22N4O — CID 158735359

IUPAC4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESNc1ccc2c(c1)OCCN2CCCCCn1ccnc1
InChIInChI=1S/C16H22N4O/c17-14-4-5-15-16(12-14)21-11-10-20(15)8-3-1-2-7-19-9-6-18-13-19/h4-6,9,12-13H,1-3,7-8,10-11,17H2
InChIKeyFFXPKWIDELUIHQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.53
Rot. Bonds6

About 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine

4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 158735359) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID158735359
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESNc1ccc2c(c1)OCCN2CCCCCn1ccnc1
InChIInChI=1S/C16H22N4O/c17-14-4-5-15-16(12-14)21-11-10-20(15)8-3-1-2-7-19-9-6-18-13-19/h4-6,9,12-13H,1-3,7-8,10-11,17H2
InChIKeyFFXPKWIDELUIHQ-UHFFFAOYSA-N
XLogP2.53
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine 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

5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
CID 118888976
1-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-quinolin-6-amine
CID 61493158
7-(benzenesulfonyl)-4-(2-imidazol-1-ylethyl)-2,3-dihydro-1,4-benzoxazine
CID 58641535
4-[5-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]pentyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 159216543
4-[2-(3-methyl-2H-imidazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 141485340
N-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 118888980
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 71984676
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
4-[2-[3-(4,4-dimethylpiperazin-4-ium-1-yl)propoxy]ethyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 121428279
3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 83397563
7-amino-1-(3-imidazol-1-ylpropyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 61494690
[(Z)-2-[2-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl-methylamino]ethenyl]-methylazanium;methane
CID 145102076

Frequently Asked Questions

What is the IUPAC name of 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine (CID 158735359) is 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine is Nc1ccc2c(c1)OCCN2CCCCCn1ccnc1.
What is the InChIKey of 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is FFXPKWIDELUIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c17-14-4-5-15-16(12-14)21-11-10-20(15)8-3-1-2-7-19-9-6-18-13-19/h4-6,9,12-13H,1-3,7-8,10-11,17H2.
What are the key properties of 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine?
4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 286.38 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-imidazol-1-ylpentyl)-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 158735359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).