2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide

C18H30ClNO2 — CID 134954646

IUPAC2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide
SMILESC=C1CC[C@H]2C(C)(C)C[C@H](Cl)C[C@]2(C)[C@H]1CC(=O)N(C)OC
InChIInChI=1S/C18H30ClNO2/c1-12-7-8-15-17(2,3)10-13(19)11-18(15,4)14(12)9-16(21)20(5)22-6/h13-15H,1,7-11H2,2-6H3/t13-,14-,15-,18+/m0/s1
InChIKeyAMCWAZQZDJFUAN-YRBFXIGRSA-N
MW327.90 g/mol
LogP4.41
Rot. Bonds3

About 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide

2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide (PubChem CID 134954646) has the molecular formula C18H30ClNO2 and a molecular weight of 327.90 g/mol. Its IUPAC name is 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide
PubChem CID134954646
Molecular FormulaC18H30ClNO2
Molecular Weight327.90 g/mol
Exact Mass327.20
IUPAC Name2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide
SMILESC=C1CC[C@H]2C(C)(C)C[C@H](Cl)C[C@]2(C)[C@H]1CC(=O)N(C)OC
InChIInChI=1S/C18H30ClNO2/c1-12-7-8-15-17(2,3)10-13(19)11-18(15,4)14(12)9-16(21)20(5)22-6/h13-15H,1,7-11H2,2-6H3/t13-,14-,15-,18+/m0/s1
InChIKeyAMCWAZQZDJFUAN-YRBFXIGRSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide with MolForge

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Related Compounds

N-methoxy-N-methyl-2-[(1R)-2-methylidenecyclohexyl]acetamide
CID 135001013
2-[(1S,4aS,4bS,8aR,10aR)-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 124858042
methyl (E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylpent-2-enoate
CID 10881698
5-(7-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enal
CID 162955446
(E)-6-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N,N,4-trimethylhex-3-enamide
CID 102482385
2-cyclopentyl-N-methoxy-N-methylacetamide
CID 15158208
methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414
ethyl (1R,2S,4aR,5S,8aR)-2-acetyloxy-5-(2-methoxy-2-oxoethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11372420
8-ethyl-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 76550188
2-[(1R,4bR,7S,8aR,10aS)-7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 156580536
2-(7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid
CID 139588219
8-(5-hydroxy-3-methylpentyl)-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
CID 162948892

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide?
The IUPAC name of 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide (CID 134954646) is 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide.
What is the SMILES notation for 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide?
The canonical SMILES for 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide is C=C1CC[C@H]2C(C)(C)C[C@H](Cl)C[C@]2(C)[C@H]1CC(=O)N(C)OC.
What is the InChIKey of 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide?
The InChIKey is AMCWAZQZDJFUAN-YRBFXIGRSA-N. The full InChI is InChI=1S/C18H30ClNO2/c1-12-7-8-15-17(2,3)10-13(19)11-18(15,4)14(12)9-16(21)20(5)22-6/h13-15H,1,7-11H2,2-6H3/t13-,14-,15-,18+/m0/s1.
What are the key properties of 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide?
2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide has a molecular weight of 327.90 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aS,7S,8aS)-7-chloro-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-methoxy-N-methylacetamide is sourced from PubChem (CID 134954646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).