4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide

C21H38N6O — CID 118151538

IUPAC4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCNCCCCCCCCN=C(N)N)c(C)c1
InChIInChI=1S/C21H38N6O/c1-17-16-18(20(22)23)10-11-19(17)28-15-9-8-13-26-12-6-4-2-3-5-7-14-27-21(24)25/h10-11,16,26H,2-9,12-15H2,1H3,(H3,22,23)(H4,24,25,27)
InChIKeyWSNQXYIXDYIBOZ-UHFFFAOYSA-N
MW390.58 g/mol
LogP2.64
Rot. Bonds16

About 4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide

4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide (PubChem CID 118151538) has the molecular formula C21H38N6O and a molecular weight of 390.58 g/mol. Its IUPAC name is 4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide
PubChem CID118151538
Molecular FormulaC21H38N6O
Molecular Weight390.58 g/mol
Exact Mass390.31
IUPAC Name4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCNCCCCCCCCN=C(N)N)c(C)c1
InChIInChI=1S/C21H38N6O/c1-17-16-18(20(22)23)10-11-19(17)28-15-9-8-13-26-12-6-4-2-3-5-7-14-27-21(24)25/h10-11,16,26H,2-9,12-15H2,1H3,(H3,22,23)(H4,24,25,27)
InChIKeyWSNQXYIXDYIBOZ-UHFFFAOYSA-N
XLogP2.64
TPSA135.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 52.64
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-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide?
The IUPAC name of 4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide (CID 118151538) is 4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide?
The canonical SMILES for 4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCCNCCCCCCCCN=C(N)N)c(C)c1.
What is the InChIKey of 4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide?
The InChIKey is WSNQXYIXDYIBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O/c1-17-16-18(20(22)23)10-11-19(17)28-15-9-8-13-26-12-6-4-2-3-5-7-14-27-21(24)25/h10-11,16,26H,2-9,12-15H2,1H3,(H3,22,23)(H4,24,25,27).
What are the key properties of 4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide?
4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide has a molecular weight of 390.58 g/mol, XLogP of 2.64, 16 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-(diaminomethylideneamino)octylamino]butoxy]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 118151538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).