2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid

C24H29N5O7 — CID 11649002

IUPAC2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(OCC(=O)O)c(OCCOC(=O)c2ccc(OC3CCN(/C(N)=N/[H])CC3)cc2)c1
InChIInChI=1S/C24H29N5O7/c25-22(26)16-3-6-19(35-14-21(30)31)20(13-16)33-11-12-34-23(32)15-1-4-17(5-2-15)36-18-7-9-29(10-8-18)24(27)28/h1-6,13,18H,7-12,14H2,(H3,25,26)(H3,27,28)(H,30,31)
InChIKeyMZESHCDHGDQYHS-UHFFFAOYSA-N
MW499.52 g/mol
LogP1.41
Rot. Bonds11

About 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid

2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid (PubChem CID 11649002) has the molecular formula C24H29N5O7 and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
PubChem CID11649002
Molecular FormulaC24H29N5O7
Molecular Weight499.52 g/mol
Exact Mass499.21
IUPAC Name2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
SMILES[H]/N=C(\N)c1ccc(OCC(=O)O)c(OCCOC(=O)c2ccc(OC3CCN(/C(N)=N/[H])CC3)cc2)c1
InChIInChI=1S/C24H29N5O7/c25-22(26)16-3-6-19(35-14-21(30)31)20(13-16)33-11-12-34-23(32)15-1-4-17(5-2-15)36-18-7-9-29(10-8-18)24(27)28/h1-6,13,18H,7-12,14H2,(H3,25,26)(H3,27,28)(H,30,31)
InChIKeyMZESHCDHGDQYHS-UHFFFAOYSA-N
XLogP1.41
TPSA194.27 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982
2-(3-carbamimidoylphenoxy)ethyl 4-(1-ethanimidoylpiperidin-4-yl)oxybenzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159663730
2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate
CID 140522737
methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
CID 15486827
4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid
CID 123967153
N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
CID 22083118
2-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]acetic acid
CID 139881441
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87591095
3-[N-(7-carbamimidoylnaphthalene-2-carbonyl)-4-(1-ethanimidoylpiperidin-4-yl)oxyanilino]propanoic acid;dihydrochloride
CID 139881447
2-[5-carbamimidoyl-2-(2-methylpropoxy)phenoxy]ethyl 4-(pyrrolidine-1-carboximidoyl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157429100
2-[(7-carbamimidoylnaphthalene-2-carbonyl)-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 67597449
[4-carbamimidoyl-2-[2-[4-(pyrrolidine-1-carboximidoyl)benzoyl]oxyethoxy]phenyl] pyrrolidine-1-carboxylate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157169783

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid (CID 11649002) is 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid is [H]/N=C(\N)c1ccc(OCC(=O)O)c(OCCOC(=O)c2ccc(OC3CCN(/C(N)=N/[H])CC3)cc2)c1.
What is the InChIKey of 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid?
The InChIKey is MZESHCDHGDQYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O7/c25-22(26)16-3-6-19(35-14-21(30)31)20(13-16)33-11-12-34-23(32)15-1-4-17(5-2-15)36-18-7-9-29(10-8-18)24(27)28/h1-6,13,18H,7-12,14H2,(H3,25,26)(H3,27,28)(H,30,31).
What are the key properties of 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid?
2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid has a molecular weight of 499.52 g/mol, XLogP of 1.41, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid is sourced from PubChem (CID 11649002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).