1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea

C19H30N4O3 — CID 71759343

IUPAC1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@@H](CN(C)C)O2
InChIInChI=1S/C19H30N4O3/c1-12(2)20-19(25)21-14-7-8-16-15(9-14)18(24)23(6)10-13(3)17(26-16)11-22(4)5/h7-9,12-13,17H,10-11H2,1-6H3,(H2,20,21,25)/t13-,17-/m1/s1
InChIKeyWBJUOJVUYWEJEO-CXAGYDPISA-N
MW362.47 g/mol
LogP2.25
Rot. Bonds4

About 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea

1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea (PubChem CID 71759343) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
PubChem CID71759343
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@@H](CN(C)C)O2
InChIInChI=1S/C19H30N4O3/c1-12(2)20-19(25)21-14-7-8-16-15(9-14)18(24)23(6)10-13(3)17(26-16)11-22(4)5/h7-9,12-13,17H,10-11H2,1-6H3,(H2,20,21,25)/t13-,17-/m1/s1
InChIKeyWBJUOJVUYWEJEO-CXAGYDPISA-N
XLogP2.25
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea with MolForge

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Related Compounds

1-[[(2S,3S)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71759750
1-[[(2S,3R)-3,5-dimethyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760299
1-[(2S,3S)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71760049
1-[(2R,3R)-3,5-dimethyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 71759574
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]acetamide
CID 71759249
N-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]methanesulfonamide
CID 71760300
1-[[(2R,3S)-8-(dimethylamino)-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760715
(2R,3R)-8-amino-2-[(dimethylamino)methyl]-3,5-dimethyl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
CID 71760327
1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea
CID 44500672
N-[(2R,3S)-3,5-dimethyl-2-[[methyl(propan-2-ylcarbamoyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]acetamide
CID 71760153
1-[[(2R,3S)-8-[bis(methylsulfonyl)amino]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 71760822
N-[[(2R,3S)-3,5-dimethyl-6-oxo-10-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylacetamide
CID 71759717

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea (CID 71759343) is 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@@H](CN(C)C)O2.
What is the InChIKey of 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?
The InChIKey is WBJUOJVUYWEJEO-CXAGYDPISA-N. The full InChI is InChI=1S/C19H30N4O3/c1-12(2)20-19(25)21-14-7-8-16-15(9-14)18(24)23(6)10-13(3)17(26-16)11-22(4)5/h7-9,12-13,17H,10-11H2,1-6H3,(H2,20,21,25)/t13-,17-/m1/s1.
What are the key properties of 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea?
1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea has a molecular weight of 362.47 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-[(dimethylamino)methyl]-3,5-dimethyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea is sourced from PubChem (CID 71759343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).