7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine

C22H34N2O — CID 56619636

IUPAC7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine
SMILESCC(C)N(CCONC1=CCCCCC1=Cc1ccccc1)C(C)C
InChIInChI=1S/C22H34N2O/c1-18(2)24(19(3)4)15-16-25-23-22-14-10-6-9-13-21(22)17-20-11-7-5-8-12-20/h5,7-8,11-12,14,17-19,23H,6,9-10,13,15-16H2,1-4H3
InChIKeyYDXGRMWVVXRQFR-UHFFFAOYSA-N
MW342.53 g/mol
LogP5.17
Rot. Bonds8

About 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine

7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine (PubChem CID 56619636) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine.

Molecular Properties

Compound Name7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine
PubChem CID56619636
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine
SMILESCC(C)N(CCONC1=CCCCCC1=Cc1ccccc1)C(C)C
InChIInChI=1S/C22H34N2O/c1-18(2)24(19(3)4)15-16-25-23-22-14-10-6-9-13-21(22)17-20-11-7-5-8-12-20/h5,7-8,11-12,14,17-19,23H,6,9-10,13,15-16H2,1-4H3
InChIKeyYDXGRMWVVXRQFR-UHFFFAOYSA-N
XLogP5.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-benzylidene-N-butoxy-N-octylcyclohexa-1,3-dien-1-amine
CID 54156813
2-(benzylamino)oxy-N,N-diethylethanamine
CID 134994507
N-[2-(dimethylamino)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-heptylcyclohexen-1-amine
CID 56975572
N-[(2R)-3-(dimethylamino)-2-methylpropoxy]-6-[(4-fluorophenyl)methylidene]-2-methylcyclohexen-1-amine
CID 57142195
1-(4-fluorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hepta-1,3-dien-3-amine
CID 57265218
Butyloxybenzylidene heptylaniline
CID 129677955
2-(benzhydrylamino)oxy-N,N-diethylethanamine
CID 134926908
2-(benzylamino)oxy-N,N-dimethylethanamine
CID 17845633
6-[dimethylamino(phenyl)methylidene]-N-ethoxycyclohexa-1,3-dien-1-amine
CID 53736280
6-benzylidene-N-butyl-N-ethoxycyclohexa-1,3-dien-1-amine
CID 53813443
8-benzylidene-N-[3-(dimethylamino)propoxy]cycloocten-1-amine
CID 56613452
6-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohexen-1-amine
CID 56616499

Frequently Asked Questions

What is the IUPAC name of 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine?
The IUPAC name of 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine (CID 56619636) is 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine.
What is the SMILES notation for 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine?
The canonical SMILES for 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine is CC(C)N(CCONC1=CCCCCC1=Cc1ccccc1)C(C)C.
What is the InChIKey of 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine?
The InChIKey is YDXGRMWVVXRQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O/c1-18(2)24(19(3)4)15-16-25-23-22-14-10-6-9-13-21(22)17-20-11-7-5-8-12-20/h5,7-8,11-12,14,17-19,23H,6,9-10,13,15-16H2,1-4H3.
What are the key properties of 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine?
7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine has a molecular weight of 342.53 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine is sourced from PubChem (CID 56619636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).