ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate

C16H32N4O2 — CID 174685650

IUPACethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate
SMILESC=CCN(CCCCC)C(CCCN=C(N)N)C(=O)OCC
InChIInChI=1S/C16H32N4O2/c1-4-7-8-13-20(12-5-2)14(15(21)22-6-3)10-9-11-19-16(17)18/h5,14H,2,4,6-13H2,1,3H3,(H4,17,18,19)
InChIKeyNRAFUWLPQRHMEK-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.65
Rot. Bonds13

About ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate

ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate (PubChem CID 174685650) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate
PubChem CID174685650
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nameethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate
SMILESC=CCN(CCCCC)C(CCCN=C(N)N)C(=O)OCC
InChIInChI=1S/C16H32N4O2/c1-4-7-8-13-20(12-5-2)14(15(21)22-6-3)10-9-11-19-16(17)18/h5,14H,2,4,6-13H2,1,3H3,(H4,17,18,19)
InChIKeyNRAFUWLPQRHMEK-UHFFFAOYSA-N
XLogP1.65
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate
CID 126494805
ethyl 2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]pentanoate
CID 83043236
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde
CID 175320092
[3-(diaminomethylideneamino)-1-(dioctylamino)propyl] acetate
CID 23458921
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381
(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 57172483
(2S)-2-[carbamoyl(octadecyl)amino]-5-(diaminomethylideneamino)-N-dodecylpentanamide;hydrochloride
CID 135364251
dodecyl 2-(didodecylamino)dodecanoate
CID 171780417
ethyl 5-(diaminomethylideneamino)-2-(2-methylundecanoylamino)pentanoate chloride
CID 162290476

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate?
The IUPAC name of ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate (CID 174685650) is ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate.
What is the SMILES notation for ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate?
The canonical SMILES for ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate is C=CCN(CCCCC)C(CCCN=C(N)N)C(=O)OCC.
What is the InChIKey of ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate?
The InChIKey is NRAFUWLPQRHMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-4-7-8-13-20(12-5-2)14(15(21)22-6-3)10-9-11-19-16(17)18/h5,14H,2,4,6-13H2,1,3H3,(H4,17,18,19).
What are the key properties of ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate?
ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate has a molecular weight of 312.46 g/mol, XLogP of 1.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate is sourced from PubChem (CID 174685650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).