7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

C20H24ClN3O — CID 73229968

IUPAC7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCON=C(C)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C20H24ClN3O/c1-14(24-25-2)16-5-3-15(4-6-16)13-23-20-18-10-12-22-11-9-17(18)7-8-19(20)21/h3-8,22-23H,9-13H2,1-2H3
InChIKeyFKLIFPLWWCEIBW-UHFFFAOYSA-N
MW357.89 g/mol
LogP4.01
Rot. Bonds5

About 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine

7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (PubChem CID 73229968) has the molecular formula C20H24ClN3O and a molecular weight of 357.89 g/mol. Its IUPAC name is 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
PubChem CID73229968
Molecular FormulaC20H24ClN3O
Molecular Weight357.89 g/mol
Exact Mass357.16
IUPAC Name7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
SMILESCON=C(C)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C20H24ClN3O/c1-14(24-25-2)16-5-3-15(4-6-16)13-23-20-18-10-12-22-11-9-17(18)7-8-19(20)21/h3-8,22-23H,9-13H2,1-2H3
InChIKeyFKLIFPLWWCEIBW-UHFFFAOYSA-N
XLogP4.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.89
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The IUPAC name of 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine (CID 73229968) is 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine.
What is the SMILES notation for 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The canonical SMILES for 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is CON=C(C)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
The InChIKey is FKLIFPLWWCEIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O/c1-14(24-25-2)16-5-3-15(4-6-16)13-23-20-18-10-12-22-11-9-17(18)7-8-19(20)21/h3-8,22-23H,9-13H2,1-2H3.
What are the key properties of 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine?
7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine has a molecular weight of 357.89 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine is sourced from PubChem (CID 73229968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).