2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide

C19H30N2O2 — CID 163578008

IUPAC2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide
SMILESCCC(C(=O)NC)C(C)CCCNC1=CC=C(C=O)C(C)C=C1
InChIInChI=1S/C19H30N2O2/c1-5-18(19(23)20-4)15(3)7-6-12-21-17-10-8-14(2)16(13-22)9-11-17/h8-11,13-15,18,21H,5-7,12H2,1-4H3,(H,20,23)
InChIKeyGFERLXKFPKVUMA-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.98
Rot. Bonds9

About 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide

2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide (PubChem CID 163578008) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide.

Molecular Properties

Compound Name2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide
PubChem CID163578008
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide
SMILESCCC(C(=O)NC)C(C)CCCNC1=CC=C(C=O)C(C)C=C1
InChIInChI=1S/C19H30N2O2/c1-5-18(19(23)20-4)15(3)7-6-12-21-17-10-8-14(2)16(13-22)9-11-17/h8-11,13-15,18,21H,5-7,12H2,1-4H3,(H,20,23)
InChIKeyGFERLXKFPKVUMA-UHFFFAOYSA-N
XLogP2.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide?
The IUPAC name of 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide (CID 163578008) is 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide.
What is the SMILES notation for 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide?
The canonical SMILES for 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide is CCC(C(=O)NC)C(C)CCCNC1=CC=C(C=O)C(C)C=C1.
What is the InChIKey of 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide?
The InChIKey is GFERLXKFPKVUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-5-18(19(23)20-4)15(3)7-6-12-21-17-10-8-14(2)16(13-22)9-11-17/h8-11,13-15,18,21H,5-7,12H2,1-4H3,(H,20,23).
What are the key properties of 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide?
2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide has a molecular weight of 318.46 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(4-formyl-5-methylcyclohepta-1,3,6-trien-1-yl)amino]-N,3-dimethylhexanamide is sourced from PubChem (CID 163578008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).