7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C22H26N2O3 — CID 4285273

IUPAC7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCc1ccc2c(c1)C(=O)NCC(=O)N2Cc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-15(2)10-11-27-18-7-5-17(6-8-18)14-24-20-9-4-16(3)12-19(20)22(26)23-13-21(24)25/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyPTNOVHAVKHWUBW-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.70
Rot. Bonds6

About 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione

7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 4285273) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID4285273
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCc1ccc2c(c1)C(=O)NCC(=O)N2Cc1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-15(2)10-11-27-18-7-5-17(6-8-18)14-24-20-9-4-16(3)12-19(20)22(26)23-13-21(24)25/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26)
InChIKeyPTNOVHAVKHWUBW-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 4285273) is 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is Cc1ccc2c(c1)C(=O)NCC(=O)N2Cc1ccc(OCCC(C)C)cc1.
What is the InChIKey of 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is PTNOVHAVKHWUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15(2)10-11-27-18-7-5-17(6-8-18)14-24-20-9-4-16(3)12-19(20)22(26)23-13-21(24)25/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 366.46 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[4-(3-methylbutoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 4285273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).