2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid

C22H28N4O3 — CID 22040088

IUPAC2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CN3CCCC3)cc(OCC)c2)cc1
InChIInChI=1S/C22H28N4O3/c1-2-29-19-12-15(14-26-9-3-4-10-26)11-17(13-19)20(22(27)28)25-18-7-5-16(6-8-18)21(23)24/h5-8,11-13,20,25H,2-4,9-10,14H2,1H3,(H3,23,24)(H,27,28)
InChIKeyMKLSTNGKLXTLPV-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.20
Rot. Bonds9

About 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid (PubChem CID 22040088) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
PubChem CID22040088
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CN3CCCC3)cc(OCC)c2)cc1
InChIInChI=1S/C22H28N4O3/c1-2-29-19-12-15(14-26-9-3-4-10-26)11-17(13-19)20(22(27)28)25-18-7-5-16(6-8-18)21(23)24/h5-8,11-13,20,25H,2-4,9-10,14H2,1H3,(H3,23,24)(H,27,28)
InChIKeyMKLSTNGKLXTLPV-UHFFFAOYSA-N
XLogP3.20
TPSA111.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 54535853
2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid
CID 10310896
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid (CID 22040088) is 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CN3CCCC3)cc(OCC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid?
The InChIKey is MKLSTNGKLXTLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-2-29-19-12-15(14-26-9-3-4-10-26)11-17(13-19)20(22(27)28)25-18-7-5-16(6-8-18)21(23)24/h5-8,11-13,20,25H,2-4,9-10,14H2,1H3,(H3,23,24)(H,27,28).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 3.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid is sourced from PubChem (CID 22040088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).