2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid

C24H25N3O4 — CID 22039455

IUPAC2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OCc3ccccc3)c(OCC)c2)cc1
InChIInChI=1S/C24H25N3O4/c1-2-30-21-14-18(10-13-20(21)31-15-16-6-4-3-5-7-16)22(24(28)29)27-19-11-8-17(9-12-19)23(25)26/h3-14,22,27H,2,15H2,1H3,(H3,25,26)(H,28,29)
InChIKeyMMBMCZFUAWRURS-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.19
Rot. Bonds10

About 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid

2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid (PubChem CID 22039455) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid
PubChem CID22039455
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OCc3ccccc3)c(OCC)c2)cc1
InChIInChI=1S/C24H25N3O4/c1-2-30-21-14-18(10-13-20(21)31-15-16-6-4-3-5-7-16)22(24(28)29)27-19-11-8-17(9-12-19)23(25)26/h3-14,22,27H,2,15H2,1H3,(H3,25,26)(H,28,29)
InChIKeyMMBMCZFUAWRURS-UHFFFAOYSA-N
XLogP4.19
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.19
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

(2R)-((4-(Amino(imino)methyl)phenyl)amino)(5-ethoxy-2-fluoro-3-((3R)-tetrahydrofuran-3-yloxy)phenyl)aceticacid
CID 6852220
(S)-[(R)-2-(4-Benzyloxy-3-Methoxy-Phenyl)-2-(4-Carbamimidoyl-Phenylamino)-Acetylamino]-Phenyl-Acetic Acid
CID 5287506
2-[(4-Carbamimidoylphenyl)amino]-2-{3-ethoxy-5-[(1-methylpiperidin-4-yl)oxy]phenyl}acetic acid
CID 9823789
N-benzyl-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9848592
N-benzyl-2-[4-(benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9870910
(Rs)-(4-carbamimidoyl-phenylamino)-(3,5-diethoxy-2-fluoro-phenyl)-acetic acid
CID 9907633
2-[(4-carbamimidoylphenyl)amino]-2-[3-ethoxy-5-(oxan-4-yloxy)phenyl]acetic Acid
CID 9931543
2-[(4-Carbamimidoylphenyl)amino]-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid
CID 22038750
2-[(4-Carbamimidoylphenyl)amino]-2-{3-ethoxy-5-[(4-hydroxycyclohexyl)oxy]phenyl}acetic acid
CID 22038873
2-[4-(Benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetic acid
CID 22039255
2-[(4-Carbamimidoylphenyl)amino]-2-(3-ethoxy-5-phenylphenyl)acetic acid
CID 22039678
N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-diethoxyphenyl)acetamide
CID 23283289

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid (CID 22039455) is 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OCc3ccccc3)c(OCC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid?
The InChIKey is MMBMCZFUAWRURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-30-21-14-18(10-13-20(21)31-15-16-6-4-3-5-7-16)22(24(28)29)27-19-11-8-17(9-12-19)23(25)26/h3-14,22,27H,2,15H2,1H3,(H3,25,26)(H,28,29).
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid?
2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetic acid has a molecular weight of 419.48 g/mol, XLogP of 4.19, 10 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-4-phenylmethoxyphenyl)acetic acid is sourced from PubChem (CID 22039455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).