3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide

C26H25Cl2N3O2 — CID 10838492

IUPAC3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
SMILESCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)c2ccccc21
InChIInChI=1S/C26H25Cl2N3O2/c1-30(2)23-8-5-13-31(24-7-4-3-6-22(23)24)26(33)17-9-11-21(12-10-17)29-25(32)18-14-19(27)16-20(28)15-18/h3-4,6-7,9-12,14-16,23H,5,8,13H2,1-2H3,(H,29,32)
InChIKeyDTXYGININMLAPB-UHFFFAOYSA-N
MW482.41 g/mol
LogP6.29
Rot. Bonds4

About 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide

3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide (PubChem CID 10838492) has the molecular formula C26H25Cl2N3O2 and a molecular weight of 482.41 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
PubChem CID10838492
Molecular FormulaC26H25Cl2N3O2
Molecular Weight482.41 g/mol
Exact Mass481.13
IUPAC Name3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide
SMILESCN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)c2ccccc21
InChIInChI=1S/C26H25Cl2N3O2/c1-30(2)23-8-5-13-31(24-7-4-3-6-22(23)24)26(33)17-9-11-21(12-10-17)29-25(32)18-14-19(27)16-20(28)15-18/h3-4,6-7,9-12,14-16,23H,5,8,13H2,1-2H3,(H,29,32)
InChIKeyDTXYGININMLAPB-UHFFFAOYSA-N
XLogP6.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide (CID 10838492) is 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide is CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)c2ccccc21.
What is the InChIKey of 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?
The InChIKey is DTXYGININMLAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2/c1-30(2)23-8-5-13-31(24-7-4-3-6-22(23)24)26(33)17-9-11-21(12-10-17)29-25(32)18-14-19(27)16-20(28)15-18/h3-4,6-7,9-12,14-16,23H,5,8,13H2,1-2H3,(H,29,32).
What are the key properties of 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide?
3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide has a molecular weight of 482.41 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]benzamide is sourced from PubChem (CID 10838492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).