1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea

C25H40N4O3 — CID 123780291

IUPAC1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
SMILESCC1CN(C(C)C)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2OC1CN(C)C
InChIInChI=1S/C25H40N4O3/c1-17(2)29-15-18(3)23(16-28(4)5)32-22-12-11-21(13-19(22)14-24(29)30)27-25(31)26-20-9-7-6-8-10-20/h11-13,17-18,20,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)
InChIKeyKQNRSTCFPREHBH-UHFFFAOYSA-N
MW444.62 g/mol
LogP3.88
Rot. Bonds5

About 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea

1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (PubChem CID 123780291) has the molecular formula C25H40N4O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
PubChem CID123780291
Molecular FormulaC25H40N4O3
Molecular Weight444.62 g/mol
Exact Mass444.31
IUPAC Name1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
SMILESCC1CN(C(C)C)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2OC1CN(C)C
InChIInChI=1S/C25H40N4O3/c1-17(2)29-15-18(3)23(16-28(4)5)32-22-12-11-21(13-19(22)14-24(29)30)27-25(31)26-20-9-7-6-8-10-20/h11-13,17-18,20,23H,6-10,14-16H2,1-5H3,(H2,26,27,31)
InChIKeyKQNRSTCFPREHBH-UHFFFAOYSA-N
XLogP3.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea with MolForge

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Related Compounds

1-cyclohexyl-3-[(2R,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 54613864
1-cyclohexyl-3-[(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44617469
1-cyclohexyl-3-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 54613970
N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44502871
1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44501633
1-[[(2S,3S)-9-(cyclohexylcarbamoylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
CID 44620369
1-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea
CID 44500876
1-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-phenylurea
CID 44500602
1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44500568
1-(1,3-benzodioxol-5-yl)-3-[(2R,3R)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 54613953
3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44502428
N-[(2R,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
CID 44500717

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (CID 123780291) is 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is CC1CN(C(C)C)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2OC1CN(C)C.
What is the InChIKey of 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?
The InChIKey is KQNRSTCFPREHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3/c1-17(2)29-15-18(3)23(16-28(4)5)32-22-12-11-21(13-19(22)14-24(29)30)27-25(31)26-20-9-7-6-8-10-20/h11-13,17-18,20,23H,6-10,14-16H2,1-5H3,(H2,26,27,31).
What are the key properties of 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea?
1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea has a molecular weight of 444.62 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-[(dimethylamino)methyl]-3-methyl-6-oxo-5-propan-2-yl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is sourced from PubChem (CID 123780291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).