4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide

C21H37N7O — CID 11399477

IUPAC4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(CCCCCCN=C(N)N)CC2)cc1
InChIInChI=1S/C21H37N7O/c22-20(23)18-6-8-19(9-7-18)29-17-5-12-28-15-13-27(14-16-28)11-4-2-1-3-10-26-21(24)25/h6-9H,1-5,10-17H2,(H3,22,23)(H4,24,25,26)
InChIKeyXAMUSTSXINJRMZ-UHFFFAOYSA-N
MW403.58 g/mol
LogP1.19
Rot. Bonds13

About 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide

4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide (PubChem CID 11399477) has the molecular formula C21H37N7O and a molecular weight of 403.58 g/mol. Its IUPAC name is 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide
PubChem CID11399477
Molecular FormulaC21H37N7O
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC Name4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(CCCCCCN=C(N)N)CC2)cc1
InChIInChI=1S/C21H37N7O/c22-20(23)18-6-8-19(9-7-18)29-17-5-12-28-15-13-27(14-16-28)11-4-2-1-3-10-26-21(24)25/h6-9H,1-5,10-17H2,(H3,22,23)(H4,24,25,26)
InChIKeyXAMUSTSXINJRMZ-UHFFFAOYSA-N
XLogP1.19
TPSA129.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 51.19
H-Bond Donors ≤ 54
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'}

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Related Compounds

4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide
CID 118151587
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide
CID 61301165
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
ethyl 4-[3-[1-[3-(4-carbamimidoylphenoxy)propyl]piperidin-4-yl]propoxy]benzenecarboximidate
CID 59869046
tert-butyl N-[4-[3-[4-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]hexyl]piperazin-1-yl]propoxy]benzenecarboximidoyl]carbamate
CID 163441160
4-butoxybenzenecarboximidamide
CID 3015454
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide?
The IUPAC name of 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide (CID 11399477) is 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCN2CCN(CCCCCCN=C(N)N)CC2)cc1.
What is the InChIKey of 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide?
The InChIKey is XAMUSTSXINJRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O/c22-20(23)18-6-8-19(9-7-18)29-17-5-12-28-15-13-27(14-16-28)11-4-2-1-3-10-26-21(24)25/h6-9H,1-5,10-17H2,(H3,22,23)(H4,24,25,26).
What are the key properties of 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide?
4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide has a molecular weight of 403.58 g/mol, XLogP of 1.19, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide is sourced from PubChem (CID 11399477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).