6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride

C16H26ClN3O3 — CID 67131778

IUPAC6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OCCCNCCCCCC(=O)O)cc1
InChIInChI=1S/C16H25N3O3.ClH/c17-16(18)13-6-8-14(9-7-13)22-12-4-11-19-10-3-1-2-5-15(20)21;/h6-9,19H,1-5,10-12H2,(H3,17,18)(H,20,21);1H
InChIKeyWGZJOVQWLLZBAI-UHFFFAOYSA-N
MW343.85 g/mol
LogP2.40
Rot. Bonds12

About 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride

6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride (PubChem CID 67131778) has the molecular formula C16H26ClN3O3 and a molecular weight of 343.85 g/mol. Its IUPAC name is 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
PubChem CID67131778
Molecular FormulaC16H26ClN3O3
Molecular Weight343.85 g/mol
Exact Mass343.17
IUPAC Name6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(OCCCNCCCCCC(=O)O)cc1
InChIInChI=1S/C16H25N3O3.ClH/c17-16(18)13-6-8-14(9-7-13)22-12-4-11-19-10-3-1-2-5-15(20)21;/h6-9,19H,1-5,10-12H2,(H3,17,18)(H,20,21);1H
InChIKeyWGZJOVQWLLZBAI-UHFFFAOYSA-N
XLogP2.40
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 52.40
H-Bond Donors ≤ 54
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-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
(3S)-3-[5-(4-carbamimidoylphenoxy)pentanoylamino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 10478278
4-(4-carbamimidoylphenoxy)-N-[8-(diaminomethylideneamino)octyl]butanamide
CID 118151587
4-butoxybenzenecarboximidamide
CID 3015454
4-[4-[4-(4-carbamimidoylphenoxy)butylamino]butoxy]-3-nitrobenzenecarboximidamide
CID 153322009
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-octoxybenzenecarboximidamide
CID 3302492

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride?
The IUPAC name of 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride (CID 67131778) is 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride.
What is the SMILES notation for 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride?
The canonical SMILES for 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(OCCCNCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride?
The InChIKey is WGZJOVQWLLZBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.ClH/c17-16(18)13-6-8-14(9-7-13)22-12-4-11-19-10-3-1-2-5-15(20)21;/h6-9,19H,1-5,10-12H2,(H3,17,18)(H,20,21);1H.
What are the key properties of 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride?
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride has a molecular weight of 343.85 g/mol, XLogP of 2.40, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride is sourced from PubChem (CID 67131778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).