3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride

C19H24Cl2N4O2 — CID 70066248

IUPAC3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CCC(CC(=O)O)c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C19H22N4O2.2ClH/c20-18(21)13-7-4-12(5-8-13)6-9-15(11-17(24)25)14-2-1-3-16(10-14)19(22)23;;/h1-5,7-8,10,15H,6,9,11H2,(H3,20,21)(H3,22,23)(H,24,25);2*1H
InChIKeyHIKMAURIGDJUHW-UHFFFAOYSA-N
MW411.33 g/mol
LogP3.29
Rot. Bonds8

About 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride

3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride (PubChem CID 70066248) has the molecular formula C19H24Cl2N4O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride
PubChem CID70066248
Molecular FormulaC19H24Cl2N4O2
Molecular Weight411.33 g/mol
Exact Mass410.13
IUPAC Name3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CCC(CC(=O)O)c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C19H22N4O2.2ClH/c20-18(21)13-7-4-12(5-8-13)6-9-15(11-17(24)25)14-2-1-3-16(10-14)19(22)23;;/h1-5,7-8,10,15H,6,9,11H2,(H3,20,21)(H3,22,23)(H,24,25);2*1H
InChIKeyHIKMAURIGDJUHW-UHFFFAOYSA-N
XLogP3.29
TPSA137.04 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 53.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate
CID 10595198
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid
CID 21217932
4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
(3R)-3,5-diphenylpentanoic acid
CID 821797
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-(4-chlorophenyl)ethanamine
CID 172850169
4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
(2S)-2-[[(2S)-2-[[2-[3-(4-carbamimidoylphenyl)propanoylamino]acetyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 10389665
3-butan-2-ylbenzenecarboximidamide
CID 129164232

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride?
The IUPAC name of 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride (CID 70066248) is 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CCC(CC(=O)O)c2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride?
The InChIKey is HIKMAURIGDJUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.2ClH/c20-18(21)13-7-4-12(5-8-13)6-9-15(11-17(24)25)14-2-1-3-16(10-14)19(22)23;;/h1-5,7-8,10,15H,6,9,11H2,(H3,20,21)(H3,22,23)(H,24,25);2*1H.
What are the key properties of 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride?
3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride has a molecular weight of 411.33 g/mol, XLogP of 3.29, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride is sourced from PubChem (CID 70066248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).