2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid

C19H23N3O3 — CID 22040145

IUPAC2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CCC)cc(OC)c2)cc1
InChIInChI=1S/C19H23N3O3/c1-3-4-12-9-14(11-16(10-12)25-2)17(19(23)24)22-15-7-5-13(6-8-15)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
InChIKeyDBCXPRZHJQKDRW-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.17
Rot. Bonds8

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

2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid (PubChem CID 22040145) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
PubChem CID22040145
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CCC)cc(OC)c2)cc1
InChIInChI=1S/C19H23N3O3/c1-3-4-12-9-14(11-16(10-12)25-2)17(19(23)24)22-15-7-5-13(6-8-15)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
InChIKeyDBCXPRZHJQKDRW-UHFFFAOYSA-N
XLogP3.17
TPSA108.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.17
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

2-(4-carbamimidoylanilino)-2-[3-[1-(2-fluorophenyl)butan-2-yloxy]-5-propylphenyl]acetic acid
CID 142650014
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
3-[2-[(4-carbamimidoylanilino)-carboxymethyl]-4,6-dimethoxyphenyl]propanoic acid
CID 22039097
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid (CID 22040145) is 2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CCC)cc(OC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid?
The InChIKey is DBCXPRZHJQKDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-4-12-9-14(11-16(10-12)25-2)17(19(23)24)22-15-7-5-13(6-8-15)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24).
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid?
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid has a molecular weight of 341.41 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid is sourced from PubChem (CID 22040145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).