7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine

C23H35ClN2O — CID 57020288

IUPAC7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
SMILESCCCC1=C(NOCCN(CC)CC)C(=C(Cl)c2ccccc2)CCCC1
InChIInChI=1S/C23H35ClN2O/c1-4-12-20-15-10-11-16-21(22(24)19-13-8-7-9-14-19)23(20)25-27-18-17-26(5-2)6-3/h7-9,13-14,25H,4-6,10-12,15-18H2,1-3H3
InChIKeyHQKISYLDFAKSTC-UHFFFAOYSA-N
MW391.00 g/mol
LogP6.13
Rot. Bonds10

About 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine

7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine (PubChem CID 57020288) has the molecular formula C23H35ClN2O and a molecular weight of 391.00 g/mol. Its IUPAC name is 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine.

Molecular Properties

Compound Name7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
PubChem CID57020288
Molecular FormulaC23H35ClN2O
Molecular Weight391.00 g/mol
Exact Mass390.24
IUPAC Name7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
SMILESCCCC1=C(NOCCN(CC)CC)C(=C(Cl)c2ccccc2)CCCC1
InChIInChI=1S/C23H35ClN2O/c1-4-12-20-15-10-11-16-21(22(24)19-13-8-7-9-14-19)23(20)25-27-18-17-26(5-2)6-3/h7-9,13-14,25H,4-6,10-12,15-18H2,1-3H3
InChIKeyHQKISYLDFAKSTC-UHFFFAOYSA-N
XLogP6.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.00
LogP ≤ 56.13
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

N-[2-(dimethylamino)ethoxy]-6-[(4-fluorophenyl)methylidene]-2-heptylcyclohexen-1-amine
CID 56975572
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
7-benzylidene-N-[2-[di(propan-2-yl)amino]ethoxy]cyclohepten-1-amine
CID 56619636
2-benzyl-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
CID 56620102
6-[(4-chlorophenyl)methylidene]-N-[3-[di(propan-2-yl)amino]propoxy]cyclohexen-1-amine
CID 56620931
7-benzylidene-N-[2-(dimethylamino)ethoxy]cyclohepten-1-amine
CID 56632806
6-[(4-chlorophenyl)methylidene]-N-[2-[di(propan-2-yl)amino]ethoxy]-2-methylcyclohexen-1-amine
CID 56982194
1-(4-chlorophenyl)-N-[2-(dimethylamino)ethoxy]ethenamine
CID 57017294
1-(4-chlorophenyl)-N-[2-(diethylamino)ethoxy]penta-1,3-dien-3-amine
CID 57037626
N-[2-(dimethylamino)ethoxy]-5-methyl-1-phenylhexa-1,3-dien-3-amine
CID 57060574
7-[(4-chlorophenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine
CID 57063762

Frequently Asked Questions

What is the IUPAC name of 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine?
The IUPAC name of 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine (CID 57020288) is 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine.
What is the SMILES notation for 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine?
The canonical SMILES for 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine is CCCC1=C(NOCCN(CC)CC)C(=C(Cl)c2ccccc2)CCCC1.
What is the InChIKey of 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine?
The InChIKey is HQKISYLDFAKSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O/c1-4-12-20-15-10-11-16-21(22(24)19-13-8-7-9-14-19)23(20)25-27-18-17-26(5-2)6-3/h7-9,13-14,25H,4-6,10-12,15-18H2,1-3H3.
What are the key properties of 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine?
7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine has a molecular weight of 391.00 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(phenyl)methylidene]-N-[2-(diethylamino)ethoxy]-2-propylcyclohepten-1-amine is sourced from PubChem (CID 57020288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).