1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione

C16H31N3O4 — CID 174419993

IUPAC1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione
SMILESCCCCCCOCCCC(C(=O)CN)(C(=O)CN)C(=O)CN
InChIInChI=1S/C16H31N3O4/c1-2-3-4-5-8-23-9-6-7-16(13(20)10-17,14(21)11-18)15(22)12-19/h2-12,17-19H2,1H3
InChIKeyJBHHVZCHUKBQKC-UHFFFAOYSA-N
MW329.44 g/mol
LogP-0.07
Rot. Bonds15

About 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione

1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione (PubChem CID 174419993) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione.

Molecular Properties

Compound Name1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione
PubChem CID174419993
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Name1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione
SMILESCCCCCCOCCCC(C(=O)CN)(C(=O)CN)C(=O)CN
InChIInChI=1S/C16H31N3O4/c1-2-3-4-5-8-23-9-6-7-16(13(20)10-17,14(21)11-18)15(22)12-19/h2-12,17-19H2,1H3
InChIKeyJBHHVZCHUKBQKC-UHFFFAOYSA-N
XLogP-0.07
TPSA138.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,5-diamino-3-(2-aminoacetyl)-3-(5-octoxypentyl)pentane-2,4-dione
CID 174434292
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
3-dodecoxypropanamide
CID 22235134
3-octoxypropyl acetate
CID 21272964

Frequently Asked Questions

What is the IUPAC name of 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione?
The IUPAC name of 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione (CID 174419993) is 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione.
What is the SMILES notation for 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione?
The canonical SMILES for 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione is CCCCCCOCCCC(C(=O)CN)(C(=O)CN)C(=O)CN.
What is the InChIKey of 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione?
The InChIKey is JBHHVZCHUKBQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-2-3-4-5-8-23-9-6-7-16(13(20)10-17,14(21)11-18)15(22)12-19/h2-12,17-19H2,1H3.
What are the key properties of 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione?
1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione has a molecular weight of 329.44 g/mol, XLogP of -0.07, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-3-(2-aminoacetyl)-3-(3-hexoxypropyl)pentane-2,4-dione is sourced from PubChem (CID 174419993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).