7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C25H32N4O4 — CID 144572721

IUPAC7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(N(C)CCCC=O)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C25H32N4O4/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-29(17)25(31)26-2)18-8-10-20(11-9-18)28(3)12-6-7-13-30/h8-11,13,15-17H,6-7,12,14H2,1-5H3,(H,26,31)
InChIKeyOXOFFPCJVIRWBU-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.46
Rot. Bonds8

About 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 144572721) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID144572721
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(N(C)CCCC=O)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C25H32N4O4/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-29(17)25(31)26-2)18-8-10-20(11-9-18)28(3)12-6-7-13-30/h8-11,13,15-17H,6-7,12,14H2,1-5H3,(H,26,31)
InChIKeyOXOFFPCJVIRWBU-UHFFFAOYSA-N
XLogP3.46
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 144572721) is 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(N(C)CCCC=O)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is OXOFFPCJVIRWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-17-14-19-15-22(32-4)23(33-5)16-21(19)24(27-29(17)25(31)26-2)18-8-10-20(11-9-18)28(3)12-6-7-13-30/h8-11,13,15-17H,6-7,12,14H2,1-5H3,(H,26,31).
What are the key properties of 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-N,4-dimethyl-1-[4-[methyl(4-oxobutyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 144572721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).