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

C23H23N3O4 — CID 22039255

IUPAC2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C23H23N3O4/c1-29-20-13-17(9-12-19(20)30-14-15-5-3-2-4-6-15)21(23(27)28)26-18-10-7-16(8-11-18)22(24)25/h2-13,21,26H,14H2,1H3,(H3,24,25)(H,27,28)
InChIKeyOBEJFOHWQWJNIL-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.80
Rot. Bonds9

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

2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid (PubChem CID 22039255) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid
PubChem CID22039255
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C23H23N3O4/c1-29-20-13-17(9-12-19(20)30-14-15-5-3-2-4-6-15)21(23(27)28)26-18-10-7-16(8-11-18)22(24)25/h2-13,21,26H,14H2,1H3,(H3,24,25)(H,27,28)
InChIKeyOBEJFOHWQWJNIL-UHFFFAOYSA-N
XLogP3.80
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.80
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-ethoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetic acid
CID 22039455
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-methoxy-4-phenylmethoxyphenyl)acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid (CID 22039255) is 2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid?
The InChIKey is OBEJFOHWQWJNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-29-20-13-17(9-12-19(20)30-14-15-5-3-2-4-6-15)21(23(27)28)26-18-10-7-16(8-11-18)22(24)25/h2-13,21,26H,14H2,1H3,(H3,24,25)(H,27,28).
What are the key properties of 2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid?
2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid has a molecular weight of 405.45 g/mol, XLogP of 3.80, 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-methoxy-4-phenylmethoxyphenyl)acetic acid is sourced from PubChem (CID 22039255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).