1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea

C24H21N5O — CID 123686026

IUPAC1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea
SMILESN#Cc1cccc(C2=Nc3ccc(NC(=O)NCc4ccccc4)cc3NCC2)c1
InChIInChI=1S/C24H21N5O/c25-15-18-7-4-8-19(13-18)21-11-12-26-23-14-20(9-10-22(23)29-21)28-24(30)27-16-17-5-2-1-3-6-17/h1-10,13-14,26H,11-12,16H2,(H2,27,28,30)
InChIKeyMMMTZAYTYQLHRX-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.82
Rot. Bonds4

About 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea

1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea (PubChem CID 123686026) has the molecular formula C24H21N5O and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea
PubChem CID123686026
Molecular FormulaC24H21N5O
Molecular Weight395.47 g/mol
Exact Mass395.17
IUPAC Name1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea
SMILESN#Cc1cccc(C2=Nc3ccc(NC(=O)NCc4ccccc4)cc3NCC2)c1
InChIInChI=1S/C24H21N5O/c25-15-18-7-4-8-19(13-18)21-11-12-26-23-14-20(9-10-22(23)29-21)28-24(30)27-16-17-5-2-1-3-6-17/h1-10,13-14,26H,11-12,16H2,(H2,27,28,30)
InChIKeyMMMTZAYTYQLHRX-UHFFFAOYSA-N
XLogP4.82
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 60545932
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea?
The IUPAC name of 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea (CID 123686026) is 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea is N#Cc1cccc(C2=Nc3ccc(NC(=O)NCc4ccccc4)cc3NCC2)c1.
What is the InChIKey of 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea?
The InChIKey is MMMTZAYTYQLHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O/c25-15-18-7-4-8-19(13-18)21-11-12-26-23-14-20(9-10-22(23)29-21)28-24(30)27-16-17-5-2-1-3-6-17/h1-10,13-14,26H,11-12,16H2,(H2,27,28,30).
What are the key properties of 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea?
1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea has a molecular weight of 395.47 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(3-cyanophenyl)-2,3-dihydro-1H-1,5-benzodiazepin-8-yl]urea is sourced from PubChem (CID 123686026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).