[4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate

C21H30N2O5 — CID 47593878

IUPAC[4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)NC1CCC(OC(=O)CC(NC(C)=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H30N2O5/c1-4-27-21(26)23-17-9-11-18(12-10-17)28-20(25)13-19(22-15(3)24)16-7-5-14(2)6-8-16/h5-8,17-19H,4,9-13H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyHJNWPBUXVDTCAJ-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.16
Rot. Bonds7

About [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate

[4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate (PubChem CID 47593878) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name[4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate
PubChem CID47593878
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)NC1CCC(OC(=O)CC(NC(C)=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H30N2O5/c1-4-27-21(26)23-17-9-11-18(12-10-17)28-20(25)13-19(22-15(3)24)16-7-5-14(2)6-8-16/h5-8,17-19H,4,9-13H2,1-3H3,(H,22,24)(H,23,26)
InChIKeyHJNWPBUXVDTCAJ-UHFFFAOYSA-N
XLogP3.16
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate with MolForge

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Related Compounds

ethyl (3R)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11425680
prop-2-ynyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 78805084
2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-N-cyclopropylbenzamide
CID 51312955
2-phenoxyethyl 3-acetamido-3-(4-methylphenyl)propanoate
CID 86906524
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
3-acetamido-N-(4-aminocyclohexyl)-3-(4-bromophenyl)propanamide;hydrochloride
CID 119478278
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-N-cyclopropyl-4-methylbenzamide
CID 55786201
propan-2-yl 3-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-3-(4-methylphenyl)propanoate
CID 46690699
(3R)-3-acetamido-N-[(1R)-1-cyclopropylethyl]-3-(4-methylphenyl)propanamide
CID 30796495
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132735
N-[3-[2-(cyclopropanecarbonyl)hydrazinyl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 51195347

Frequently Asked Questions

What is the IUPAC name of [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate?
The IUPAC name of [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate (CID 47593878) is [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate.
What is the SMILES notation for [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate?
The canonical SMILES for [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate is CCOC(=O)NC1CCC(OC(=O)CC(NC(C)=O)c2ccc(C)cc2)CC1.
What is the InChIKey of [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate?
The InChIKey is HJNWPBUXVDTCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-4-27-21(26)23-17-9-11-18(12-10-17)28-20(25)13-19(22-15(3)24)16-7-5-14(2)6-8-16/h5-8,17-19H,4,9-13H2,1-3H3,(H,22,24)(H,23,26).
What are the key properties of [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate?
[4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate has a molecular weight of 390.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 47593878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).