1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea

C20H30N4O3 — CID 126426703

IUPAC1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea
SMILESC[C@@H]1Oc2ccc(NC(=O)N(C)CCN3CCCCCC3)cc2N(C)C1=O
InChIInChI=1S/C20H30N4O3/c1-15-19(25)23(3)17-14-16(8-9-18(17)27-15)21-20(26)22(2)12-13-24-10-6-4-5-7-11-24/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,21,26)/t15-/m0/s1
InChIKeyFIECXAZWHVRURK-HNNXBMFYSA-N
MW374.49 g/mol
LogP2.77
Rot. Bonds4

About 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea

1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea (PubChem CID 126426703) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea
PubChem CID126426703
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea
SMILESC[C@@H]1Oc2ccc(NC(=O)N(C)CCN3CCCCCC3)cc2N(C)C1=O
InChIInChI=1S/C20H30N4O3/c1-15-19(25)23(3)17-14-16(8-9-18(17)27-15)21-20(26)22(2)12-13-24-10-6-4-5-7-11-24/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,21,26)/t15-/m0/s1
InChIKeyFIECXAZWHVRURK-HNNXBMFYSA-N
XLogP2.77
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea with MolForge

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Related Compounds

2-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide;hydrochloride
CID 154915922
1-amino-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
CID 131904163
2-(2-chlorophenyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 110778210
4-(dimethylamino)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)benzamide
CID 110793041
2-(1,3-benzodioxol-5-yl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 131895985
1-cyclopropyl-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-(thiophen-3-ylmethyl)urea
CID 126446156
N-[2-[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]benzamide
CID 42504871
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-(3-methylphenyl)propanamide
CID 110778200
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-3-(2-methylsulfonylethyl)urea
CID 126450495
1-[2-(2,3-dihydroindol-1-yl)ethyl]-3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)urea
CID 72901459
N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110793038
3-(benzenesulfonyl)-N-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)propanamide
CID 131889206

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea (CID 126426703) is 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea is C[C@@H]1Oc2ccc(NC(=O)N(C)CCN3CCCCCC3)cc2N(C)C1=O.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea?
The InChIKey is FIECXAZWHVRURK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-15-19(25)23(3)17-14-16(8-9-18(17)27-15)21-20(26)22(2)12-13-24-10-6-4-5-7-11-24/h8-9,14-15H,4-7,10-13H2,1-3H3,(H,21,26)/t15-/m0/s1.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea?
1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea has a molecular weight of 374.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl]-1-methylurea is sourced from PubChem (CID 126426703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).