1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H22N2 — CID 79906500

IUPAC1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc(C2CN(CC3CC3)c3ccccc3CN2)cc1
InChIInChI=1S/C19H22N2/c1-2-6-16(7-3-1)18-14-21(13-15-10-11-15)19-9-5-4-8-17(19)12-20-18/h1-9,15,18,20H,10-14H2
InChIKeyKRYLNJRYRZZALS-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.75
Rot. Bonds3

About 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine

1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79906500) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79906500
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESc1ccc(C2CN(CC3CC3)c3ccccc3CN2)cc1
InChIInChI=1S/C19H22N2/c1-2-6-16(7-3-1)18-14-21(13-15-10-11-15)19-9-5-4-8-17(19)12-20-18/h1-9,15,18,20H,10-14H2
InChIKeyKRYLNJRYRZZALS-UHFFFAOYSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79906500) is 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is c1ccc(C2CN(CC3CC3)c3ccccc3CN2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is KRYLNJRYRZZALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-2-6-16(7-3-1)18-14-21(13-15-10-11-15)19-9-5-4-8-17(19)12-20-18/h1-9,15,18,20H,10-14H2.
What are the key properties of 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine?
1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 278.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-phenyl-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79906500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).