1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H23ClN2 — CID 21484739

IUPAC1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCCN1CCNC(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H23ClN2/c1-2-3-12-22-13-11-21-19(15-7-5-4-6-8-15)17-14-16(20)9-10-18(17)22/h4-10,14,19,21H,2-3,11-13H2,1H3
InChIKeyLTNUVYLNHZVPIP-UHFFFAOYSA-N
MW314.86 g/mol
LogP4.64
Rot. Bonds4

About 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 21484739) has the molecular formula C19H23ClN2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID21484739
Molecular FormulaC19H23ClN2
Molecular Weight314.86 g/mol
Exact Mass314.15
IUPAC Name1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCCCCN1CCNC(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H23ClN2/c1-2-3-12-22-13-11-21-19(15-7-5-4-6-8-15)17-14-16(20)9-10-18(17)22/h4-10,14,19,21H,2-3,11-13H2,1H3
InChIKeyLTNUVYLNHZVPIP-UHFFFAOYSA-N
XLogP4.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 21484739) is 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is CCCCN1CCNC(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is LTNUVYLNHZVPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2/c1-2-3-12-22-13-11-21-19(15-7-5-4-6-8-15)17-14-16(20)9-10-18(17)22/h4-10,14,19,21H,2-3,11-13H2,1H3.
What are the key properties of 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 314.86 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-chloro-5-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 21484739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).