4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide

C24H33N5O3 — CID 66818658

IUPAC4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(OCCCN)cc(C(=O)N3CCC(CCN)CC3)c2)cc1
InChIInChI=1S/C24H33N5O3/c25-9-1-13-31-21-14-19(24(30)29-11-7-17(6-10-26)8-12-29)15-22(16-21)32-20-4-2-18(3-5-20)23(27)28/h2-5,14-17H,1,6-13,25-26H2,(H3,27,28)
InChIKeyKPMRBGBKOWLJPA-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.69
Rot. Bonds10

About 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide

4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide (PubChem CID 66818658) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
PubChem CID66818658
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Oc2cc(OCCCN)cc(C(=O)N3CCC(CCN)CC3)c2)cc1
InChIInChI=1S/C24H33N5O3/c25-9-1-13-31-21-14-19(24(30)29-11-7-17(6-10-26)8-12-29)15-22(16-21)32-20-4-2-18(3-5-20)23(27)28/h2-5,14-17H,1,6-13,25-26H2,(H3,27,28)
InChIKeyKPMRBGBKOWLJPA-UHFFFAOYSA-N
XLogP2.69
TPSA140.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[4-(2-aminoethyl)piperidine-1-carbonyl]-6-(4-carbamimidoylphenoxy)-2-pyridinyl]oxy]benzenecarboximidamide
CID 66818889
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(2-phenylethoxy)phenoxy]benzamide
CID 141280450
4-[3-[4-(2-aminoethyl)piperazine-1-carbonyl]-5-(4-carbamimidoylphenoxy)phenoxy]benzenecarboximidamide
CID 66818737
3-[[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(4-cyanophenoxy)phenoxy]methyl]benzonitrile
CID 141280516
4-[[5-[4-(2-aminoethyl)piperidine-1-carbonyl]-3-fluoro-6-[3-(trifluoromethoxy)phenoxy]-2-pyridinyl]oxy]benzenecarboximidamide
CID 68791138
4-[3-(4-carbamimidoylphenoxy)-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]benzenecarboximidamide
CID 66820910
3-[4-(aminomethyl)phenoxy]-5-(4-carbamimidoylphenoxy)benzamide
CID 68787822
1-[3,5-bis[4-(N'-hydroxycarbamimidoyl)phenoxy]benzoyl]piperidine-4-carboxylic acid
CID 91075205
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 114802085
[4-(2-aminoethyl)piperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732941
1-benzoyl-N-[2-(3-carbamimidoylphenoxy)ethyl]piperidine-4-carboxamide
CID 59749324
4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 91205779

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide?
The IUPAC name of 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide (CID 66818658) is 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide?
The canonical SMILES for 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Oc2cc(OCCCN)cc(C(=O)N3CCC(CCN)CC3)c2)cc1.
What is the InChIKey of 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide?
The InChIKey is KPMRBGBKOWLJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c25-9-1-13-31-21-14-19(24(30)29-11-7-17(6-10-26)8-12-29)15-22(16-21)32-20-4-2-18(3-5-20)23(27)28/h2-5,14-17H,1,6-13,25-26H2,(H3,27,28).
What are the key properties of 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide?
4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide has a molecular weight of 439.56 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2-aminoethyl)piperidine-1-carbonyl]-5-(3-aminopropoxy)phenoxy]benzenecarboximidamide is sourced from PubChem (CID 66818658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).