benzyl 6-(diaminomethylideneamino)hexanoate

C14H21N3O2 — CID 139715131

IUPACbenzyl 6-(diaminomethylideneamino)hexanoate
SMILESNC(N)=NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H21N3O2/c15-14(16)17-10-6-2-5-9-13(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H4,15,16,17)
InChIKeyZIMJWULQFLYDEL-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.56
Rot. Bonds8

About benzyl 6-(diaminomethylideneamino)hexanoate

benzyl 6-(diaminomethylideneamino)hexanoate (PubChem CID 139715131) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is benzyl 6-(diaminomethylideneamino)hexanoate.

Molecular Properties

Compound Namebenzyl 6-(diaminomethylideneamino)hexanoate
PubChem CID139715131
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namebenzyl 6-(diaminomethylideneamino)hexanoate
SMILESNC(N)=NCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C14H21N3O2/c15-14(16)17-10-6-2-5-9-13(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H4,15,16,17)
InChIKeyZIMJWULQFLYDEL-UHFFFAOYSA-N
XLogP1.56
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
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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Related Compounds

benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
CID 10817429
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride
CID 19883649
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 4-phenylbutanoate
CID 11961623
benzyl 5-[[amino(azepan-1-yl)methylidene]amino]pentanoate;hydroiodide
CID 110028871
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 19883625

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(diaminomethylideneamino)hexanoate?
The IUPAC name of benzyl 6-(diaminomethylideneamino)hexanoate (CID 139715131) is benzyl 6-(diaminomethylideneamino)hexanoate.
What is the SMILES notation for benzyl 6-(diaminomethylideneamino)hexanoate?
The canonical SMILES for benzyl 6-(diaminomethylideneamino)hexanoate is NC(N)=NCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-(diaminomethylideneamino)hexanoate?
The InChIKey is ZIMJWULQFLYDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c15-14(16)17-10-6-2-5-9-13(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H4,15,16,17).
What are the key properties of benzyl 6-(diaminomethylideneamino)hexanoate?
benzyl 6-(diaminomethylideneamino)hexanoate has a molecular weight of 263.34 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(diaminomethylideneamino)hexanoate is sourced from PubChem (CID 139715131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).