N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide

C12H16N4O — CID 10353883

IUPACN'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide
SMILESO=C(NNC1=NCCCCN1)c1ccccc1
InChIInChI=1S/C12H16N4O/c17-11(10-6-2-1-3-7-10)15-16-12-13-8-4-5-9-14-12/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H2,13,14,16)
InChIKeyLRDMQHUGXAJPMH-UHFFFAOYSA-N
MW232.29 g/mol
LogP0.66
Rot. Bonds1

About N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide

N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide (PubChem CID 10353883) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide.

Molecular Properties

Compound NameN'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide
PubChem CID10353883
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC NameN'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide
SMILESO=C(NNC1=NCCCCN1)c1ccccc1
InChIInChI=1S/C12H16N4O/c17-11(10-6-2-1-3-7-10)15-16-12-13-8-4-5-9-14-12/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H2,13,14,16)
InChIKeyLRDMQHUGXAJPMH-UHFFFAOYSA-N
XLogP0.66
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide?
The IUPAC name of N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide (CID 10353883) is N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide.
What is the SMILES notation for N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide?
The canonical SMILES for N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide is O=C(NNC1=NCCCCN1)c1ccccc1.
What is the InChIKey of N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide?
The InChIKey is LRDMQHUGXAJPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c17-11(10-6-2-1-3-7-10)15-16-12-13-8-4-5-9-14-12/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H2,13,14,16).
What are the key properties of N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide?
N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide has a molecular weight of 232.29 g/mol, XLogP of 0.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl)benzohydrazide is sourced from PubChem (CID 10353883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).