6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one

C15H21N3O2 — CID 79724163

IUPAC6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NC3CCC(N)CC3)cc2NC1=O
InChIInChI=1S/C15H21N3O2/c1-9-15(19)18-13-8-12(6-7-14(13)20-9)17-11-4-2-10(16)3-5-11/h6-11,17H,2-5,16H2,1H3,(H,18,19)
InChIKeyILWNFTLQRPZNDD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.09
Rot. Bonds2

About 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one

6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 79724163) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID79724163
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NC3CCC(N)CC3)cc2NC1=O
InChIInChI=1S/C15H21N3O2/c1-9-15(19)18-13-8-12(6-7-14(13)20-9)17-11-4-2-10(16)3-5-11/h6-11,17H,2-5,16H2,1H3,(H,18,19)
InChIKeyILWNFTLQRPZNDD-UHFFFAOYSA-N
XLogP2.09
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 106658287
2-methyl-6-[(3-propan-2-ylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 103561194
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
1-cyclopropyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 45029596
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
3-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119694609
3-(cyclopropylamino)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 60867993
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
6-[amino(cyclopentyl)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82500530
1-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 51592789
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9148036

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one (CID 79724163) is 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(NC3CCC(N)CC3)cc2NC1=O.
What is the InChIKey of 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ILWNFTLQRPZNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9-15(19)18-13-8-12(6-7-14(13)20-9)17-11-4-2-10(16)3-5-11/h6-11,17H,2-5,16H2,1H3,(H,18,19).
What are the key properties of 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 275.35 g/mol, XLogP of 2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminocyclohexyl)amino]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 79724163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).