[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C22H33N3O4 — CID 46826467

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1
InChIInChI=1S/C22H33N3O4/c1-14(2)24-22(28)23-13-17-9-11-18(12-10-17)21(27)29-16(4)20(26)25-19-8-6-5-7-15(19)3/h9-12,14-16,19H,5-8,13H2,1-4H3,(H,25,26)(H2,23,24,28)
InChIKeyLLRDYTYHNGHRBN-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.13
Rot. Bonds7

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 46826467) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID46826467
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1
InChIInChI=1S/C22H33N3O4/c1-14(2)24-22(28)23-13-17-9-11-18(12-10-17)21(27)29-16(4)20(26)25-19-8-6-5-7-15(19)3/h9-12,14-16,19H,5-8,13H2,1-4H3,(H,25,26)(H2,23,24,28)
InChIKeyLLRDYTYHNGHRBN-UHFFFAOYSA-N
XLogP3.13
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915177
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8986027
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753083
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 42972403
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195613
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838447
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996980

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 46826467) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OC(C)C(=O)NC2CCCCC2C)cc1.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is LLRDYTYHNGHRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-14(2)24-22(28)23-13-17-9-11-18(12-10-17)21(27)29-16(4)20(26)25-19-8-6-5-7-15(19)3/h9-12,14-16,19H,5-8,13H2,1-4H3,(H,25,26)(H2,23,24,28).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 403.52 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 46826467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).