(2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide

C17H30N8O3 — CID 131994626

IUPAC(2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide
SMILESC=C(OCCN=C(N)N)/C(=C\C(=C/C)NC(=O)CCCCN=C(N)N)C(N)=O
InChIInChI=1S/C17H30N8O3/c1-3-12(25-14(26)6-4-5-7-23-16(19)20)10-13(15(18)27)11(2)28-9-8-24-17(21)22/h3,10H,2,4-9H2,1H3,(H2,18,27)(H,25,26)(H4,19,20,23)(H4,21,22,24)/b12-3+,13-10+
InChIKeyCIBHZZDXDLDVRX-HZEGRFMRSA-N
MW394.48 g/mol
LogP-1.33
Rot. Bonds13

About (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide

(2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide (PubChem CID 131994626) has the molecular formula C17H30N8O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide
PubChem CID131994626
Molecular FormulaC17H30N8O3
Molecular Weight394.48 g/mol
Exact Mass394.24
IUPAC Name(2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide
SMILESC=C(OCCN=C(N)N)/C(=C\C(=C/C)NC(=O)CCCCN=C(N)N)C(N)=O
InChIInChI=1S/C17H30N8O3/c1-3-12(25-14(26)6-4-5-7-23-16(19)20)10-13(15(18)27)11(2)28-9-8-24-17(21)22/h3,10H,2,4-9H2,1H3,(H2,18,27)(H,25,26)(H4,19,20,23)(H4,21,22,24)/b12-3+,13-10+
InChIKeyCIBHZZDXDLDVRX-HZEGRFMRSA-N
XLogP-1.33
TPSA210.22 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 5-1.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-N-methylpentanamide
CID 122591455
2-[2-[3-[2-(diaminomethylideneamino)ethoxy]buta-1,3-dien-2-yloxy]ethyl]guanidine
CID 90967622
5-(diaminomethylideneamino)-N-ethylpentanamide
CID 123296097
N-[2-(2-aminoethoxy)ethyl]-5-(diaminomethylideneamino)pentanamide
CID 144951076
2-(6-oxooct-7-enyl)guanidine
CID 58133145
2-(6-oxohenicosyl)guanidine
CID 163454706
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
2-(5-oxoheptyl)guanidine
CID 89070451
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]icosanamide
CID 139764090
6-(diaminomethylideneamino)-N-[2-oxo-2-(propylamino)ethyl]hexanamide
CID 143157402
2-(diaminomethylideneamino)ethyl butanoate
CID 121338595
3-(diaminomethylideneamino)propyl methyl carbonate
CID 121342471

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide (CID 131994626) is (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide is C=C(OCCN=C(N)N)/C(=C\C(=C/C)NC(=O)CCCCN=C(N)N)C(N)=O.
What is the InChIKey of (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide?
The InChIKey is CIBHZZDXDLDVRX-HZEGRFMRSA-N. The full InChI is InChI=1S/C17H30N8O3/c1-3-12(25-14(26)6-4-5-7-23-16(19)20)10-13(15(18)27)11(2)28-9-8-24-17(21)22/h3,10H,2,4-9H2,1H3,(H2,18,27)(H,25,26)(H4,19,20,23)(H4,21,22,24)/b12-3+,13-10+.
What are the key properties of (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide?
(2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide has a molecular weight of 394.48 g/mol, XLogP of -1.33, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[1-[2-(diaminomethylideneamino)ethoxy]ethenyl]-4-[5-(diaminomethylideneamino)pentanoylamino]hexa-2,4-dienamide is sourced from PubChem (CID 131994626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).