1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride

C26H26ClN5O — CID 139823518

IUPAC1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride
SMILESCl.O=C(N1CCN(Cc2cnc[nH]2)c2ccccc2C1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N5O.ClH/c32-26(31(23-10-3-1-4-11-23)24-12-5-2-6-13-24)30-16-15-29(19-22-17-27-20-28-22)25-14-8-7-9-21(25)18-30;/h1-14,17,20H,15-16,18-19H2,(H,27,28);1H
InChIKeyRLEPQHOATUMLKT-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.61
Rot. Bonds4

About 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride

1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride (PubChem CID 139823518) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride
PubChem CID139823518
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC Name1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride
SMILESCl.O=C(N1CCN(Cc2cnc[nH]2)c2ccccc2C1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N5O.ClH/c32-26(31(23-10-3-1-4-11-23)24-12-5-2-6-13-24)30-16-15-29(19-22-17-27-20-28-22)25-14-8-7-9-21(25)18-30;/h1-14,17,20H,15-16,18-19H2,(H,27,28);1H
InChIKeyRLEPQHOATUMLKT-UHFFFAOYSA-N
XLogP5.61
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 10645959
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]ethanone;dihydrochloride
CID 11654651
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-phenylethane-1,2-dione
CID 18422479
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
CID 18422491
1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-piperidin-1-ylpropan-1-one;trihydrochloride
CID 172700533
2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 68777412
(2,6-dimethoxyphenyl)-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone;dihydrochloride
CID 172836510
[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 11634683
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(5-phenyl-1,3-oxazol-4-yl)methanone
CID 11663961
2-benzofuran-1-yl-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]methanone
CID 68667726
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone
CID 18422605
2-cyclohexa-1,5-dien-1-yl-1-[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-methylpropan-1-one
CID 142177383

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride (CID 139823518) is 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride is Cl.O=C(N1CCN(Cc2cnc[nH]2)c2ccccc2C1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride?
The InChIKey is RLEPQHOATUMLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.ClH/c32-26(31(23-10-3-1-4-11-23)24-12-5-2-6-13-24)30-16-15-29(19-22-17-27-20-28-22)25-14-8-7-9-21(25)18-30;/h1-14,17,20H,15-16,18-19H2,(H,27,28);1H.
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride?
1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride has a molecular weight of 459.98 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-N,N-diphenyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide;hydrochloride is sourced from PubChem (CID 139823518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).