[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

C20H29NO4 — CID 7148036

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C20H29NO4/c1-15-7-5-9-17(13-15)24-12-6-11-20(23)25-14-19(22)21-18-10-4-3-8-16(18)2/h5,7,9,13,16,18H,3-4,6,8,10-12,14H2,1-2H3,(H,21,22)/t16-,18+/m1/s1
InChIKeyRVSNXWWZGYUGKA-AEFFLSMTSA-N
MW347.45 g/mol
LogP3.39
Rot. Bonds8

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (PubChem CID 7148036) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
PubChem CID7148036
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
SMILESCc1cccc(OCCCC(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C20H29NO4/c1-15-7-5-9-17(13-15)24-12-6-11-20(23)25-14-19(22)21-18-10-4-3-8-16(18)2/h5,7,9,13,16,18H,3-4,6,8,10-12,14H2,1-2H3,(H,21,22)/t16-,18+/m1/s1
InChIKeyRVSNXWWZGYUGKA-AEFFLSMTSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate with MolForge

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 2600429
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880299
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 7840542
N-(2-hydroxycyclohexyl)-4-(3-methylphenoxy)butanamide
CID 62365265
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 11904739
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 6597337
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(3-methylphenoxy)acetamide
CID 11920025
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 2562901
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 46789752
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8527913
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583546

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate (CID 7148036) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is Cc1cccc(OCCCC(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
The InChIKey is RVSNXWWZGYUGKA-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H29NO4/c1-15-7-5-9-17(13-15)24-12-6-11-20(23)25-14-19(22)21-18-10-4-3-8-16(18)2/h5,7,9,13,16,18H,3-4,6,8,10-12,14H2,1-2H3,(H,21,22)/t16-,18+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate has a molecular weight of 347.45 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate is sourced from PubChem (CID 7148036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).