N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C15H21N3O3 — CID 119568778

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H21N3O3/c1-3-15(4-2,9-16)18-14(20)10-5-6-12-11(7-10)17-13(19)8-21-12/h5-7H,3-4,8-9,16H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyVQHKMCFFCQVKDF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.26
Rot. Bonds5

About N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 119568778) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID119568778
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H21N3O3/c1-3-15(4-2,9-16)18-14(20)10-5-6-12-11(7-10)17-13(19)8-21-12/h5-7H,3-4,8-9,16H2,1-2H3,(H,17,19)(H,18,20)
InChIKeyVQHKMCFFCQVKDF-UHFFFAOYSA-N
XLogP1.26
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119639796
N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119568654
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate
CID 60811784
N-[3-(aminomethyl)pentan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide;hydrochloride
CID 119569730
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
N-(3-amino-2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 119998216
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 114631273
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
N-cyclopentyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 60655442
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
N-(2-amino-1-cyclopropylethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119612892

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 119568778) is N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CCC(CC)(CN)NC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is VQHKMCFFCQVKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-15(4-2,9-16)18-14(20)10-5-6-12-11(7-10)17-13(19)8-21-12/h5-7H,3-4,8-9,16H2,1-2H3,(H,17,19)(H,18,20).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 119568778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).