4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride

C23H33ClN6O — CID 67131795

IUPAC4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CN2CCC(NCCCOc3ccc(/C(N)=N/[H])cc3)CC2)cc1
InChIInChI=1S/C23H32N6O.ClH/c24-22(25)18-4-2-17(3-5-18)16-29-13-10-20(11-14-29)28-12-1-15-30-21-8-6-19(7-9-21)23(26)27;/h2-9,20,28H,1,10-16H2,(H3,24,25)(H3,26,27);1H
InChIKeyHQMVFZNKJYHYJW-UHFFFAOYSA-N
MW445.01 g/mol
LogP2.70
Rot. Bonds10

About 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride

4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride (PubChem CID 67131795) has the molecular formula C23H33ClN6O and a molecular weight of 445.01 g/mol. Its IUPAC name is 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride
PubChem CID67131795
Molecular FormulaC23H33ClN6O
Molecular Weight445.01 g/mol
Exact Mass444.24
IUPAC Name4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(CN2CCC(NCCCOc3ccc(/C(N)=N/[H])cc3)CC2)cc1
InChIInChI=1S/C23H32N6O.ClH/c24-22(25)18-4-2-17(3-5-18)16-29-13-10-20(11-14-29)28-12-1-15-30-21-8-6-19(7-9-21)23(26)27;/h2-9,20,28H,1,10-16H2,(H3,24,25)(H3,26,27);1H
InChIKeyHQMVFZNKJYHYJW-UHFFFAOYSA-N
XLogP2.70
TPSA124.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide
CID 58996574
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]benzenecarboximidamide
CID 82696529
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43586087
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 103496375
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625797
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[3-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzenecarboximidamide
CID 151361349
4-butoxybenzenecarboximidamide
CID 3015454

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride (CID 67131795) is 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CN2CCC(NCCCOc3ccc(/C(N)=N/[H])cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is HQMVFZNKJYHYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.ClH/c24-22(25)18-4-2-17(3-5-18)16-29-13-10-20(11-14-29)28-12-1-15-30-21-8-6-19(7-9-21)23(26)27;/h2-9,20,28H,1,10-16H2,(H3,24,25)(H3,26,27);1H.
What are the key properties of 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride?
4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 445.01 g/mol, XLogP of 2.70, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(4-carbamimidoylphenoxy)propylamino]piperidin-1-yl]methyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 67131795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).