3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide

C13H15N5O3 — CID 57275687

IUPAC3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide
SMILESCC(CC(=O)Nc1nc2ccccc2c(=O)o1)N=C(N)N
InChIInChI=1S/C13H15N5O3/c1-7(16-12(14)15)6-10(19)18-13-17-9-5-3-2-4-8(9)11(20)21-13/h2-5,7H,6H2,1H3,(H4,14,15,16)(H,17,18,19)
InChIKeyHNIAGOFPBUAJOP-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.18
Rot. Bonds4

About 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide

3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide (PubChem CID 57275687) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide
PubChem CID57275687
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide
SMILESCC(CC(=O)Nc1nc2ccccc2c(=O)o1)N=C(N)N
InChIInChI=1S/C13H15N5O3/c1-7(16-12(14)15)6-10(19)18-13-17-9-5-3-2-4-8(9)11(20)21-13/h2-5,7H,6H2,1H3,(H4,14,15,16)(H,17,18,19)
InChIKeyHNIAGOFPBUAJOP-UHFFFAOYSA-N
XLogP0.18
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Anilino-4H-3,1-benzoxazin-4-one
CID 589883
4H-3,1-Benzoxazin-4-one, 5-ethyl-2-[(1-methylethyl)amino]-
CID 13853520
3,1-Benzoxazin-4-one, 2-(1-piperidyl)-
CID 589620
2-Ethylamino-benzo[d][1,3]oxazin-4-one
CID 9920598
2-Butylamino-benzo[d][1,3]oxazin-4-one
CID 10198315
4H-3,1-Benzoxazin-4-one, 2-(butylamino)-5-ethyl-
CID 13853519
2-Methylamino-benzo[d][1,3]oxazin-4-one
CID 10241309
2-amino-4H-3,1-benzoxazin-4-one
CID 9834041
Urb 754
CID 848487
methyl 4-[(E)-2-(4-oxo-1H-quinazolin-2-yl)ethenyl]benzoate
CID 135681156
2-(Cyclohexylamino)-3,1-benzoxazin-4-one
CID 339156
3,1-Benzoxazin-4-one, 2-diethylamino-
CID 589629

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide?
The IUPAC name of 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide (CID 57275687) is 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide.
What is the SMILES notation for 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide?
The canonical SMILES for 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide is CC(CC(=O)Nc1nc2ccccc2c(=O)o1)N=C(N)N.
What is the InChIKey of 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide?
The InChIKey is HNIAGOFPBUAJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-7(16-12(14)15)6-10(19)18-13-17-9-5-3-2-4-8(9)11(20)21-13/h2-5,7H,6H2,1H3,(H4,14,15,16)(H,17,18,19).
What are the key properties of 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide?
3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide has a molecular weight of 289.30 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-N-(4-oxo-3,1-benzoxazin-2-yl)butanamide is sourced from PubChem (CID 57275687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).