(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide

C18H37N7O2 — CID 10667690

IUPAC(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
SMILESNCCCNCCCCNC(=O)/C=C\C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H37N7O2/c19-10-7-12-22-11-5-6-14-24-17(27)9-8-16(26)23-13-3-1-2-4-15-25-18(20)21/h8-9,22H,1-7,10-15,19H2,(H,23,26)(H,24,27)(H4,20,21,25)/b9-8-
InChIKeyNUDRHMJSYKVVOK-HJWRWDBZSA-N
MW383.54 g/mol
LogP-0.67
Rot. Bonds17

About (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide

(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide (PubChem CID 10667690) has the molecular formula C18H37N7O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide.

Molecular Properties

Compound Name(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
PubChem CID10667690
Molecular FormulaC18H37N7O2
Molecular Weight383.54 g/mol
Exact Mass383.30
IUPAC Name(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
SMILESNCCCNCCCCNC(=O)/C=C\C(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H37N7O2/c19-10-7-12-22-11-5-6-14-24-17(27)9-8-16(26)23-13-3-1-2-4-15-25-18(20)21/h8-9,22H,1-7,10-15,19H2,(H,23,26)(H,24,27)(H4,20,21,25)/b9-8-
InChIKeyNUDRHMJSYKVVOK-HJWRWDBZSA-N
XLogP-0.67
TPSA160.65 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 5-0.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
CID 10526684
[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
CID 122129926
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide
CID 14801245
4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
CID 56651909
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
CID 14801246
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide
CID 54585484
2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 19000114
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796
N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
CID 15170094
(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid
CID 175673139
2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
CID 173317858

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide?
The IUPAC name of (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide (CID 10667690) is (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide.
What is the SMILES notation for (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide?
The canonical SMILES for (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide is NCCCNCCCCNC(=O)/C=C\C(=O)NCCCCCCN=C(N)N.
What is the InChIKey of (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide?
The InChIKey is NUDRHMJSYKVVOK-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H37N7O2/c19-10-7-12-22-11-5-6-14-24-17(27)9-8-16(26)23-13-3-1-2-4-15-25-18(20)21/h8-9,22H,1-7,10-15,19H2,(H,23,26)(H,24,27)(H4,20,21,25)/b9-8-.
What are the key properties of (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide?
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide has a molecular weight of 383.54 g/mol, XLogP of -0.67, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide is sourced from PubChem (CID 10667690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).