N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide

C22H30N2O — CID 6754677

IUPACN-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1C=NNC(=O)Cc1ccccc1
InChIInChI=1S/C22H30N2O/c1-16-12-18-10-7-11-22(2,3)20(18)14-19(16)15-23-24-21(25)13-17-8-5-4-6-9-17/h4-6,8-10,15-16,19-20H,7,11-14H2,1-3H3,(H,24,25)/t16-,19+,20-/m1/s1
InChIKeyPAMWSKDSAYOAOC-LSTHTHJFSA-N
MW338.50 g/mol
LogP4.74
Rot. Bonds4

About N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide

N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide (PubChem CID 6754677) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide
PubChem CID6754677
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC NameN-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide
SMILESC[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1C=NNC(=O)Cc1ccccc1
InChIInChI=1S/C22H30N2O/c1-16-12-18-10-7-11-22(2,3)20(18)14-19(16)15-23-24-21(25)13-17-8-5-4-6-9-17/h4-6,8-10,15-16,19-20H,7,11-14H2,1-3H3,(H,24,25)/t16-,19+,20-/m1/s1
InChIKeyPAMWSKDSAYOAOC-LSTHTHJFSA-N
XLogP4.74
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide?
The IUPAC name of N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide (CID 6754677) is N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide is C[C@@H]1CC2=CCCC(C)(C)[C@@H]2C[C@H]1C=NNC(=O)Cc1ccccc1.
What is the InChIKey of N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide?
The InChIKey is PAMWSKDSAYOAOC-LSTHTHJFSA-N. The full InChI is InChI=1S/C22H30N2O/c1-16-12-18-10-7-11-22(2,3)20(18)14-19(16)15-23-24-21(25)13-17-8-5-4-6-9-17/h4-6,8-10,15-16,19-20H,7,11-14H2,1-3H3,(H,24,25)/t16-,19+,20-/m1/s1.
What are the key properties of N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide?
N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide has a molecular weight of 338.50 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,8aS)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 6754677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).