[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate

C22H32N2O7 — CID 42902375

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
SMILESCOc1cc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc(OC)c1OC
InChIInChI=1S/C22H32N2O7/c1-13-8-6-7-9-16(13)24-21(26)14(2)31-19(25)12-23-22(27)15-10-17(28-3)20(30-5)18(11-15)29-4/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyBMSLWHCPGVNOEP-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.07
Rot. Bonds9

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate (PubChem CID 42902375) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
PubChem CID42902375
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
SMILESCOc1cc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc(OC)c1OC
InChIInChI=1S/C22H32N2O7/c1-13-8-6-7-9-16(13)24-21(26)14(2)31-19(25)12-23-22(27)15-10-17(28-3)20(30-5)18(11-15)29-4/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,23,27)(H,24,26)
InChIKeyBMSLWHCPGVNOEP-UHFFFAOYSA-N
XLogP2.07
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate with MolForge

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Related Compounds

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884391
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8013759
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783269
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 24978733
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 98604511
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 11918201
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605272
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 98869594
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 8662347
[(2R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 11918227
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 11938439
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526127

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate (CID 42902375) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate is COc1cc(C(=O)NCC(=O)OC(C)C(=O)NC2CCCCC2C)cc(OC)c1OC.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
The InChIKey is BMSLWHCPGVNOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-13-8-6-7-9-16(13)24-21(26)14(2)31-19(25)12-23-22(27)15-10-17(28-3)20(30-5)18(11-15)29-4/h10-11,13-14,16H,6-9,12H2,1-5H3,(H,23,27)(H,24,26).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate has a molecular weight of 436.51 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate is sourced from PubChem (CID 42902375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).