2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide

C19H35N3O2 — CID 38027444

IUPAC2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]1C(C)C
InChIInChI=1S/C19H35N3O2/c1-13(2)18-10-16(11-19(24)20-7-8-22(5)6)14(3)9-17(18)12-21-15(4)23/h9,13,16-18H,7-8,10-12H2,1-6H3,(H,20,24)(H,21,23)/t16-,17-,18-/m0/s1
InChIKeyMOSKAHDRDSYXQM-BZSNNMDCSA-N
MW337.51 g/mol
LogP2.05
Rot. Bonds8

About 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 38027444) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID38027444
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
SMILESCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]1C(C)C
InChIInChI=1S/C19H35N3O2/c1-13(2)18-10-16(11-19(24)20-7-8-22(5)6)14(3)9-17(18)12-21-15(4)23/h9,13,16-18H,7-8,10-12H2,1-6H3,(H,20,24)(H,21,23)/t16-,17-,18-/m0/s1
InChIKeyMOSKAHDRDSYXQM-BZSNNMDCSA-N
XLogP2.05
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 38027444) is 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is CC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCCN(C)C)C[C@H]1C(C)C.
What is the InChIKey of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is MOSKAHDRDSYXQM-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-13(2)18-10-16(11-19(24)20-7-8-22(5)6)14(3)9-17(18)12-21-15(4)23/h9,13,16-18H,7-8,10-12H2,1-6H3,(H,20,24)(H,21,23)/t16-,17-,18-/m0/s1.
What are the key properties of 2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?
2-[(1S,4S,5S)-4-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 337.51 g/mol, XLogP of 2.05, 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-(acetamidomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 38027444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).