4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide

C20H34N6O2 — CID 118151587

IUPAC4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide
SMILES[H]/N=C(\N)c1ccc(OCCCC(=O)NCCCCCCCCN=C(N)N)cc1
InChIInChI=1S/C20H34N6O2/c21-19(22)16-9-11-17(12-10-16)28-15-7-8-18(27)25-13-5-3-1-2-4-6-14-26-20(23)24/h9-12H,1-8,13-15H2,(H3,21,22)(H,25,27)(H4,23,24,26)
InChIKeyPVJCQGBEQWWYLX-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.86
Rot. Bonds15

About 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide

4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide (PubChem CID 118151587) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide.

Molecular Properties

Compound Name4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide
PubChem CID118151587
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide
SMILES[H]/N=C(\N)c1ccc(OCCCC(=O)NCCCCCCCCN=C(N)N)cc1
InChIInChI=1S/C20H34N6O2/c21-19(22)16-9-11-17(12-10-16)28-15-7-8-18(27)25-13-5-3-1-2-4-6-14-26-20(23)24/h9-12H,1-8,13-15H2,(H3,21,22)(H,25,27)(H4,23,24,26)
InChIKeyPVJCQGBEQWWYLX-UHFFFAOYSA-N
XLogP1.86
TPSA152.60 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.86
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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Related Compounds

4-[3-[4-[6-(diaminomethylideneamino)hexyl]piperazin-1-yl]propoxy]benzenecarboximidamide
CID 11399477
tert-butyl N-[4-[4-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]heptylamino]-4-oxobutoxy]benzenecarboximidoyl]carbamate
CID 144860216
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
2-[5-[2-[3-(4-methanimidoylphenoxy)propylamino]ethylamino]pentyl]guanidine
CID 144860201
2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134379721
4-(4-acetylphenoxy)-N-(3-aminopropyl)butanamide
CID 119405386

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide?
The IUPAC name of 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide (CID 118151587) is 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide.
What is the SMILES notation for 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide?
The canonical SMILES for 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide is [H]/N=C(\N)c1ccc(OCCCC(=O)NCCCCCCCCN=C(N)N)cc1.
What is the InChIKey of 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide?
The InChIKey is PVJCQGBEQWWYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2/c21-19(22)16-9-11-17(12-10-16)28-15-7-8-18(27)25-13-5-3-1-2-4-6-14-26-20(23)24/h9-12H,1-8,13-15H2,(H3,21,22)(H,25,27)(H4,23,24,26).
What are the key properties of 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide?
4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide has a molecular weight of 390.53 g/mol, XLogP of 1.86, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide is sourced from PubChem (CID 118151587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).