2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide

C19H34N2O4 — CID 38027710

IUPAC2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)COC)C=C1C
InChIInChI=1S/C19H34N2O4/c1-13(2)17-9-15(10-18(22)20-6-7-24-4)14(3)8-16(17)11-21-19(23)12-25-5/h8,13,15-17H,6-7,9-12H2,1-5H3,(H,20,22)(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyUSPFTZJBTZFNOZ-ULQDDVLXSA-N
MW354.49 g/mol
LogP1.76
Rot. Bonds10

About 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide

2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 38027710) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
PubChem CID38027710
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)COC)C=C1C
InChIInChI=1S/C19H34N2O4/c1-13(2)17-9-15(10-18(22)20-6-7-24-4)14(3)8-16(17)11-21-19(23)12-25-5/h8,13,15-17H,6-7,9-12H2,1-5H3,(H,20,22)(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyUSPFTZJBTZFNOZ-ULQDDVLXSA-N
XLogP1.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
CID 38027689
2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetic acid
CID 38029700
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 38026967
N-cyclopentyl-2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38027334
2-[(1S,4S,5S)-4-(methanesulfonamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027622
2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027650
2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38028035
N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclopropanecarboxamide
CID 38028190
2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38028846
2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid
CID 38028864
methyl 2-[[(1S,4S,6S)-4-(2-ethoxy-2-oxoethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoacetate
CID 38029834
2-methoxy-N-[[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methyl]acetamide
CID 38028212

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide (CID 38027710) is 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)COC)C=C1C.
What is the InChIKey of 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is USPFTZJBTZFNOZ-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-13(2)17-9-15(10-18(22)20-6-7-24-4)14(3)8-16(17)11-21-19(23)12-25-5/h8,13,15-17H,6-7,9-12H2,1-5H3,(H,20,22)(H,21,23)/t15-,16-,17-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide?
2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 354.49 g/mol, XLogP of 1.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 38027710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).