N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide

C19H41N7O4 — CID 15170094

IUPACN-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
SMILESNCCCNCCCCNC(=O)C(NC(=O)CCCCCCN=C(N)N)OCCO
InChIInChI=1S/C19H41N7O4/c20-9-7-11-23-10-5-6-12-24-17(29)18(30-15-14-27)26-16(28)8-3-1-2-4-13-25-19(21)22/h18,23,27H,1-15,20H2,(H,24,29)(H,26,28)(H4,21,22,25)
InChIKeyWUQIDKRYTOAWSP-UHFFFAOYSA-N
MW431.58 g/mol
LogP-1.50
Rot. Bonds20

About N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide

N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide (PubChem CID 15170094) has the molecular formula C19H41N7O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide.

Molecular Properties

Compound NameN-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
PubChem CID15170094
Molecular FormulaC19H41N7O4
Molecular Weight431.58 g/mol
Exact Mass431.32
IUPAC NameN-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
SMILESNCCCNCCCCNC(=O)C(NC(=O)CCCCCCN=C(N)N)OCCO
InChIInChI=1S/C19H41N7O4/c20-9-7-11-23-10-5-6-12-24-17(29)18(30-15-14-27)26-16(28)8-3-1-2-4-13-25-19(21)22/h18,23,27H,1-15,20H2,(H,24,29)(H,26,28)(H4,21,22,25)
InChIKeyWUQIDKRYTOAWSP-UHFFFAOYSA-N
XLogP-1.50
TPSA190.11 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 5-1.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide
CID 14801245
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
CID 14801246
N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide
CID 54585484
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
CID 122129926
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
CID 10526684
7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide
CID 90152029
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-(8-aminooctyl)-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide
CID 159753811

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
The IUPAC name of N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide (CID 15170094) is N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide.
What is the SMILES notation for N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
The canonical SMILES for N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide is NCCCNCCCCNC(=O)C(NC(=O)CCCCCCN=C(N)N)OCCO.
What is the InChIKey of N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
The InChIKey is WUQIDKRYTOAWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N7O4/c20-9-7-11-23-10-5-6-12-24-17(29)18(30-15-14-27)26-16(28)8-3-1-2-4-13-25-19(21)22/h18,23,27H,1-15,20H2,(H,24,29)(H,26,28)(H4,21,22,25).
What are the key properties of N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide?
N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide has a molecular weight of 431.58 g/mol, XLogP of -1.50, 20 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide is sourced from PubChem (CID 15170094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).