3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride

C24H34Cl2N2O2 — CID 22237975

IUPAC3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride
SMILESCC(C)CC(N)C(=O)CN1CCCc2cc(OCc3ccccc3)ccc2C1.Cl.Cl
InChIInChI=1S/C24H32N2O2.2ClH/c1-18(2)13-23(25)24(27)16-26-12-6-9-20-14-22(11-10-21(20)15-26)28-17-19-7-4-3-5-8-19;;/h3-5,7-8,10-11,14,18,23H,6,9,12-13,15-17,25H2,1-2H3;2*1H
InChIKeyNTPVNVKGKVLKEQ-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.80
Rot. Bonds8

About 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride

3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride (PubChem CID 22237975) has the molecular formula C24H34Cl2N2O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride
PubChem CID22237975
Molecular FormulaC24H34Cl2N2O2
Molecular Weight453.45 g/mol
Exact Mass452.20
IUPAC Name3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride
SMILESCC(C)CC(N)C(=O)CN1CCCc2cc(OCc3ccccc3)ccc2C1.Cl.Cl
InChIInChI=1S/C24H32N2O2.2ClH/c1-18(2)13-23(25)24(27)16-26-12-6-9-20-14-22(11-10-21(20)15-26)28-17-19-7-4-3-5-8-19;;/h3-5,7-8,10-11,14,18,23H,6,9,12-13,15-17,25H2,1-2H3;2*1H
InChIKeyNTPVNVKGKVLKEQ-UHFFFAOYSA-N
XLogP4.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride?
The IUPAC name of 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride (CID 22237975) is 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride.
What is the SMILES notation for 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride?
The canonical SMILES for 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride is CC(C)CC(N)C(=O)CN1CCCc2cc(OCc3ccccc3)ccc2C1.Cl.Cl.
What is the InChIKey of 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride?
The InChIKey is NTPVNVKGKVLKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2.2ClH/c1-18(2)13-23(25)24(27)16-26-12-6-9-20-14-22(11-10-21(20)15-26)28-17-19-7-4-3-5-8-19;;/h3-5,7-8,10-11,14,18,23H,6,9,12-13,15-17,25H2,1-2H3;2*1H.
What are the key properties of 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride?
3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride has a molecular weight of 453.45 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-1-(7-phenylmethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-2-one;dihydrochloride is sourced from PubChem (CID 22237975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).