4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide

C20H36N6O — CID 118151536

IUPAC4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCNCCCCCCCN=C(N)N)c(C)c1
InChIInChI=1S/C20H36N6O/c1-16-15-17(19(21)22)9-10-18(16)27-14-8-7-12-25-11-5-3-2-4-6-13-26-20(23)24/h9-10,15,25H,2-8,11-14H2,1H3,(H3,21,22)(H4,23,24,26)
InChIKeyMCZUWVWGBORVHW-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.25
Rot. Bonds15

About 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide

4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide (PubChem CID 118151536) has the molecular formula C20H36N6O and a molecular weight of 376.55 g/mol. Its IUPAC name is 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide
PubChem CID118151536
Molecular FormulaC20H36N6O
Molecular Weight376.55 g/mol
Exact Mass376.30
IUPAC Name4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCNCCCCCCCN=C(N)N)c(C)c1
InChIInChI=1S/C20H36N6O/c1-16-15-17(19(21)22)9-10-18(16)27-14-8-7-12-25-11-5-3-2-4-6-13-26-20(23)24/h9-10,15,25H,2-8,11-14H2,1H3,(H3,21,22)(H4,23,24,26)
InChIKeyMCZUWVWGBORVHW-UHFFFAOYSA-N
XLogP2.25
TPSA135.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide (CID 118151536) is 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCCNCCCCCCCN=C(N)N)c(C)c1.
What is the InChIKey of 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide?
The InChIKey is MCZUWVWGBORVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O/c1-16-15-17(19(21)22)9-10-18(16)27-14-8-7-12-25-11-5-3-2-4-6-13-26-20(23)24/h9-10,15,25H,2-8,11-14H2,1H3,(H3,21,22)(H4,23,24,26).
What are the key properties of 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide?
4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide has a molecular weight of 376.55 g/mol, XLogP of 2.25, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-(diaminomethylideneamino)heptylamino]butoxy]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 118151536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).