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

C19H30N2O3 — CID 38028716

IUPAC2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)COC)C=C1C
InChIInChI=1S/C19H30N2O3/c1-6-7-20-18(22)10-15-9-17(13(2)3)16(8-14(15)4)11-21-19(23)12-24-5/h1,8,13,15-17H,7,9-12H2,2-5H3,(H,20,22)(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyQKYLEAVOXXVQOP-ULQDDVLXSA-N
MW334.46 g/mol
LogP1.74
Rot. Bonds8

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

2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (PubChem CID 38028716) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 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-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
PubChem CID38028716
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)COC)C=C1C
InChIInChI=1S/C19H30N2O3/c1-6-7-20-18(22)10-15-9-17(13(2)3)16(8-14(15)4)11-21-19(23)12-24-5/h1,8,13,15-17H,7,9-12H2,2-5H3,(H,20,22)(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyQKYLEAVOXXVQOP-ULQDDVLXSA-N
XLogP1.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
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-[(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
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-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027710
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
(1S,4S,5S)-4-[[(Cyclopropylcarbonyl)amino]methyl]-2-methyl-5-(1-methylethyl)-N-2-propyn-1-yl-2-cyclohexene-1-acetamide
CID 38028692
(1R,2S,5S)-2-methyl-5-propyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide
CID 174027473
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-(2-methoxyethyl)acetamide
CID 38027677
N-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclohexanecarboxamide
CID 38027684

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-prop-2-ynylacetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide (CID 38028716) is 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide.
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-prop-2-ynylacetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=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-prop-2-ynylacetamide?
The InChIKey is QKYLEAVOXXVQOP-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-6-7-20-18(22)10-15-9-17(13(2)3)16(8-14(15)4)11-21-19(23)12-24-5/h1,8,13,15-17H,7,9-12H2,2-5H3,(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-prop-2-ynylacetamide?
2-[(1S,4S,5S)-4-[[(2-methoxyacetyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 334.46 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-prop-2-ynylacetamide is sourced from PubChem (CID 38028716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).