2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide

C15H24N4O — CID 105351905

IUPAC2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide
SMILESCC(C(=O)NN)c1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C15H24N4O/c1-12(15(20)18-16)14-5-3-13(4-6-14)11-19-9-2-7-17-8-10-19/h3-6,12,17H,2,7-11,16H2,1H3,(H,18,20)
InChIKeyGXKFYXYSGPKYKI-UHFFFAOYSA-N
MW276.38 g/mol
LogP0.58
Rot. Bonds4

About 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide

2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide (PubChem CID 105351905) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide.

Molecular Properties

Compound Name2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide
PubChem CID105351905
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide
SMILESCC(C(=O)NN)c1ccc(CN2CCCNCC2)cc1
InChIInChI=1S/C15H24N4O/c1-12(15(20)18-16)14-5-3-13(4-6-14)11-19-9-2-7-17-8-10-19/h3-6,12,17H,2,7-11,16H2,1H3,(H,18,20)
InChIKeyGXKFYXYSGPKYKI-UHFFFAOYSA-N
XLogP0.58
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,4-dimethylpiperidin-1-yl)methyl]phenyl]propanehydrazide
CID 105352099
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
2-[4-[(2,6-dioxopiperidin-1-yl)methyl]phenyl]propanehydrazide
CID 105352178
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
propane;1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 177343128
4-(1,4-diazepan-1-ylmethyl)aniline
CID 82162727
1-[(4-ethylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906411
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
2-[4-[(4-iodopyrazol-1-yl)methyl]phenyl]propanehydrazide
CID 105352253
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid
CID 117413227

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide?
The IUPAC name of 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide (CID 105351905) is 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide.
What is the SMILES notation for 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide?
The canonical SMILES for 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide is CC(C(=O)NN)c1ccc(CN2CCCNCC2)cc1.
What is the InChIKey of 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide?
The InChIKey is GXKFYXYSGPKYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O/c1-12(15(20)18-16)14-5-3-13(4-6-14)11-19-9-2-7-17-8-10-19/h3-6,12,17H,2,7-11,16H2,1H3,(H,18,20).
What are the key properties of 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide?
2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide has a molecular weight of 276.38 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide is sourced from PubChem (CID 105351905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).