N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide

C20H23Cl2N3O — CID 102520635

IUPACN-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide
SMILESCC1(C)CC(C)(C(=O)NCc2ccccc2)Nc2cc(Cl)c(Cl)cc2N1
InChIInChI=1S/C20H23Cl2N3O/c1-19(2)12-20(3,18(26)23-11-13-7-5-4-6-8-13)25-17-10-15(22)14(21)9-16(17)24-19/h4-10,24-25H,11-12H2,1-3H3,(H,23,26)
InChIKeyWWMXNTMQLFBSDE-UHFFFAOYSA-N
MW392.33 g/mol
LogP5.07
Rot. Bonds3

About N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide

N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide (PubChem CID 102520635) has the molecular formula C20H23Cl2N3O and a molecular weight of 392.33 g/mol. Its IUPAC name is N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide
PubChem CID102520635
Molecular FormulaC20H23Cl2N3O
Molecular Weight392.33 g/mol
Exact Mass391.12
IUPAC NameN-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide
SMILESCC1(C)CC(C)(C(=O)NCc2ccccc2)Nc2cc(Cl)c(Cl)cc2N1
InChIInChI=1S/C20H23Cl2N3O/c1-19(2)12-20(3,18(26)23-11-13-7-5-4-6-8-13)25-17-10-15(22)14(21)9-16(17)24-19/h4-10,24-25H,11-12H2,1-3H3,(H,23,26)
InChIKeyWWMXNTMQLFBSDE-UHFFFAOYSA-N
XLogP5.07
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.33
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 132515764
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CID 51727918
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CID 101010399
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide?
The IUPAC name of N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide (CID 102520635) is N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide.
What is the SMILES notation for N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide?
The canonical SMILES for N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide is CC1(C)CC(C)(C(=O)NCc2ccccc2)Nc2cc(Cl)c(Cl)cc2N1.
What is the InChIKey of N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide?
The InChIKey is WWMXNTMQLFBSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O/c1-19(2)12-20(3,18(26)23-11-13-7-5-4-6-8-13)25-17-10-15(22)14(21)9-16(17)24-19/h4-10,24-25H,11-12H2,1-3H3,(H,23,26).
What are the key properties of N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide?
N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide has a molecular weight of 392.33 g/mol, XLogP of 5.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7,8-dichloro-2,2,4-trimethyl-3,5-dihydro-1H-1,5-benzodiazepine-4-carboxamide is sourced from PubChem (CID 102520635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).