2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid

C25H33N3O3 — CID 22039710

IUPAC2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(CCC)c2OC2CCCC2)cc1
InChIInChI=1S/C25H33N3O3/c1-3-7-18-14-16(4-2)15-21(23(18)31-20-8-5-6-9-20)22(25(29)30)28-19-12-10-17(11-13-19)24(26)27/h10-15,20,22,28H,3-9H2,1-2H3,(H3,26,27)(H,29,30)
InChIKeyDWDNSYRMFGZNRD-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.04
Rot. Bonds10

About 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid

2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid (PubChem CID 22039710) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
PubChem CID22039710
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(CCC)c2OC2CCCC2)cc1
InChIInChI=1S/C25H33N3O3/c1-3-7-18-14-16(4-2)15-21(23(18)31-20-8-5-6-9-20)22(25(29)30)28-19-12-10-17(11-13-19)24(26)27/h10-15,20,22,28H,3-9H2,1-2H3,(H3,26,27)(H,29,30)
InChIKeyDWDNSYRMFGZNRD-UHFFFAOYSA-N
XLogP5.04
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
CID 57039348
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-yl-2-oxoethoxy)-3-propylphenyl]acetate;hydrochloride
CID 22039974
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814
2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 22039056
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
CID 57054896
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
CID 22039084
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid (CID 22039710) is 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(CCC)c2OC2CCCC2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid?
The InChIKey is DWDNSYRMFGZNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-7-18-14-16(4-2)15-21(23(18)31-20-8-5-6-9-20)22(25(29)30)28-19-12-10-17(11-13-19)24(26)27/h10-15,20,22,28H,3-9H2,1-2H3,(H3,26,27)(H,29,30).
What are the key properties of 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid?
2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid has a molecular weight of 423.56 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid is sourced from PubChem (CID 22039710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).