3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride

About 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride

3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride (PubChem CID 18621031) has the molecular formula C34H44Cl4N4O and a molecular weight of 666.57 g/mol. Its IUPAC name is 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride.

Molecular Properties

Compound Name	3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride
PubChem CID	18621031
Molecular Formula	C34H44Cl4N4O
Molecular Weight	666.57 g/mol
Exact Mass	664.23
IUPAC Name	3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride
SMILES	Cl.Cl.Cl.[H]/N=C(\N)c1cccc(CN2CCc3ccc(C(=O)CCCC4CCN(Cc5ccccc5Cl)CC4)cc3CC2)c1
InChI	InChI=1S/C34H41ClN4O.3ClH/c35-32-9-2-1-7-31(32)24-39-17-13-25(14-18-39)5-4-10-33(40)29-12-11-27-15-19-38(20-16-28(27)22-29)23-26-6-3-8-30(21-26)34(36)37;;;/h1-3,6-9,11-12,21-22,25H,4-5,10,13-20,23-24H2,(H3,36,37);3*1H
InChIKey	UEFSDHFYFRWVOA-UHFFFAOYSA-N
XLogP	7.76
TPSA	73.42 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.57
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride?

The IUPAC name of 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride (CID 18621031) is 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride.

What is the SMILES notation for 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride?

The canonical SMILES for 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1cccc(CN2CCc3ccc(C(=O)CCCC4CCN(Cc5ccccc5Cl)CC4)cc3CC2)c1.

What is the InChIKey of 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride?

The InChIKey is UEFSDHFYFRWVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O.3ClH/c35-32-9-2-1-7-31(32)24-39-17-13-25(14-18-39)5-4-10-33(40)29-12-11-27-15-19-38(20-16-28(27)22-29)23-26-6-3-8-30(21-26)34(36)37;;;/h1-3,6-9,11-12,21-22,25H,4-5,10,13-20,23-24H2,(H3,36,37);3*1H.

What are the key properties of 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride?

3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride has a molecular weight of 666.57 g/mol, XLogP of 7.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]methyl]benzenecarboximidamide;trihydrochloride is sourced from PubChem (CID 18621031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).