6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one

C15H21ClN2O3 — CID 81399867

IUPAC6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
SMILESCCC(CC)(CO)CNc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C15H21ClN2O3/c1-3-15(4-2,9-19)8-17-11-6-13-12(5-10(11)16)18-14(20)7-21-13/h5-6,17,19H,3-4,7-9H2,1-2H3,(H,18,20)
InChIKeySIAHLHQEGYQBJS-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.88
Rot. Bonds6

About 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one

6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 81399867) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID81399867
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
SMILESCCC(CC)(CO)CNc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C15H21ClN2O3/c1-3-15(4-2,9-19)8-17-11-6-13-12(5-10(11)16)18-14(20)7-21-13/h5-6,17,19H,3-4,7-9H2,1-2H3,(H,18,20)
InChIKeySIAHLHQEGYQBJS-UHFFFAOYSA-N
XLogP2.88
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
6-chloro-7-(heptan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43692838
6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62357430
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
6-chloro-7-[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]amino]-4H-1,4-benzoxazin-3-one
CID 71897217
6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60537616
2-(aminomethyl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide
CID 65224903
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 102832510
7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 43692888

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one (CID 81399867) is 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one is CCC(CC)(CO)CNc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is SIAHLHQEGYQBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-3-15(4-2,9-19)8-17-11-6-13-12(5-10(11)16)18-14(20)7-21-13/h5-6,17,19H,3-4,7-9H2,1-2H3,(H,18,20).
What are the key properties of 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one?
6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 312.80 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 81399867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).