N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride

C25H24Cl3N3O2 — CID 3068728

IUPACN-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride
SMILESCOc1ccc2c(c1)N(C)C(CNC(=O)c1ccccc1)CN=C2c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C25H23Cl2N3O2.ClH/c1-30-18(15-29-25(31)16-6-4-3-5-7-16)14-28-24(20-10-8-17(26)12-22(20)27)21-11-9-19(32-2)13-23(21)30;/h3-13,18H,14-15H2,1-2H3,(H,29,31);1H
InChIKeyBVVVKYVESJUBEB-UHFFFAOYSA-N
MW504.85 g/mol
LogP5.51
Rot. Bonds5

About N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride

N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride (PubChem CID 3068728) has the molecular formula C25H24Cl3N3O2 and a molecular weight of 504.85 g/mol. Its IUPAC name is N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride
PubChem CID3068728
Molecular FormulaC25H24Cl3N3O2
Molecular Weight504.85 g/mol
Exact Mass503.09
IUPAC NameN-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride
SMILESCOc1ccc2c(c1)N(C)C(CNC(=O)c1ccccc1)CN=C2c1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C25H23Cl2N3O2.ClH/c1-30-18(15-29-25(31)16-6-4-3-5-7-16)14-28-24(20-10-8-17(26)12-22(20)27)21-11-9-19(32-2)13-23(21)30;/h3-13,18H,14-15H2,1-2H3,(H,29,31);1H
InChIKeyBVVVKYVESJUBEB-UHFFFAOYSA-N
XLogP5.51
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.85
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride?
The IUPAC name of N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride (CID 3068728) is N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride is COc1ccc2c(c1)N(C)C(CNC(=O)c1ccccc1)CN=C2c1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride?
The InChIKey is BVVVKYVESJUBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2.ClH/c1-30-18(15-29-25(31)16-6-4-3-5-7-16)14-28-24(20-10-8-17(26)12-22(20)27)21-11-9-19(32-2)13-23(21)30;/h3-13,18H,14-15H2,1-2H3,(H,29,31);1H.
What are the key properties of N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride?
N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride has a molecular weight of 504.85 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,4-dichlorophenyl)-8-methoxy-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 3068728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).