2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine

C19H21N5O — CID 53326326

IUPAC2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C19H21N5O/c20-19(21)22-12-6-11-16-18(25)24-15-10-5-4-9-14(15)17(23-16)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2,(H,24,25)(H4,20,21,22)/t16-/m0/s1
InChIKeyWBZWBPDESNWHJJ-INIZCTEOSA-N
MW335.41 g/mol
LogP1.90
Rot. Bonds5

About 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine

2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine (PubChem CID 53326326) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine
PubChem CID53326326
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C19H21N5O/c20-19(21)22-12-6-11-16-18(25)24-15-10-5-4-9-14(15)17(23-16)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2,(H,24,25)(H4,20,21,22)/t16-/m0/s1
InChIKeyWBZWBPDESNWHJJ-INIZCTEOSA-N
XLogP1.90
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine (CID 53326326) is 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine?
The InChIKey is WBZWBPDESNWHJJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N5O/c20-19(21)22-12-6-11-16-18(25)24-15-10-5-4-9-14(15)17(23-16)13-7-2-1-3-8-13/h1-5,7-10,16H,6,11-12H2,(H,24,25)(H4,20,21,22)/t16-/m0/s1.
What are the key properties of 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine?
2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine has a molecular weight of 335.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]propyl]guanidine is sourced from PubChem (CID 53326326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).