7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide

C14H30N6O3 — CID 90152029

IUPAC7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide
SMILESCNCCCNC(=O)C(O)NC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C14H30N6O3/c1-17-8-6-10-18-12(22)13(23)20-11(21)7-4-2-3-5-9-19-14(15)16/h13,17,23H,2-10H2,1H3,(H,18,22)(H,20,21)(H4,15,16,19)
InChIKeyZQOGKHMYPPKMGU-UHFFFAOYSA-N
MW330.43 g/mol
LogP-1.63
Rot. Bonds13

About 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide

7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide (PubChem CID 90152029) has the molecular formula C14H30N6O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide.

Molecular Properties

Compound Name7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide
PubChem CID90152029
Molecular FormulaC14H30N6O3
Molecular Weight330.43 g/mol
Exact Mass330.24
IUPAC Name7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide
SMILESCNCCCNC(=O)C(O)NC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C14H30N6O3/c1-17-8-6-10-18-12(22)13(23)20-11(21)7-4-2-3-5-9-19-14(15)16/h13,17,23H,2-10H2,1H3,(H,18,22)(H,20,21)(H4,15,16,19)
InChIKeyZQOGKHMYPPKMGU-UHFFFAOYSA-N
XLogP-1.63
TPSA154.86 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 5-1.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide
CID 162842198
(4E,8E,12Z,16E)-N-[3-[2-[[2-[7-(diaminomethylideneamino)heptanoylamino]-2-hydroxyacetyl]amino]ethylamino]propyl]-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenamide
CID 173477183
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
5-(diaminomethylideneamino)-N-methylpentanamide
CID 122591455
N-[5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide;hydrochloride
CID 135364121
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135363823

Frequently Asked Questions

What is the IUPAC name of 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide?
The IUPAC name of 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide (CID 90152029) is 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide.
What is the SMILES notation for 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide?
The canonical SMILES for 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide is CNCCCNC(=O)C(O)NC(=O)CCCCCCN=C(N)N.
What is the InChIKey of 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide?
The InChIKey is ZQOGKHMYPPKMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N6O3/c1-17-8-6-10-18-12(22)13(23)20-11(21)7-4-2-3-5-9-19-14(15)16/h13,17,23H,2-10H2,1H3,(H,18,22)(H,20,21)(H4,15,16,19).
What are the key properties of 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide?
7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide has a molecular weight of 330.43 g/mol, XLogP of -1.63, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide is sourced from PubChem (CID 90152029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).