2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid

C25H35N5O3 — CID 54535853

IUPAC2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2cc(CN3CCN(C)CC3)cc(OCC)c2)cc1
InChIInChI=1S/C25H35N5O3/c1-4-25(24(31)32,28-21-8-6-19(7-9-21)23(26)27)20-14-18(15-22(16-20)33-5-2)17-30-12-10-29(3)11-13-30/h6-9,14-16,28H,4-5,10-13,17H2,1-3H3,(H3,26,27)(H,31,32)
InChIKeyYZSNAIBQTZFKNE-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.92
Rot. Bonds10

About 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid

2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid (PubChem CID 54535853) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
PubChem CID54535853
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2cc(CN3CCN(C)CC3)cc(OCC)c2)cc1
InChIInChI=1S/C25H35N5O3/c1-4-25(24(31)32,28-21-8-6-19(7-9-21)23(26)27)20-14-18(15-22(16-20)33-5-2)17-30-12-10-29(3)11-13-30/h6-9,14-16,28H,4-5,10-13,17H2,1-3H3,(H3,26,27)(H,31,32)
InChIKeyYZSNAIBQTZFKNE-UHFFFAOYSA-N
XLogP2.92
TPSA114.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
acetic acid;4-[4-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzenecarboximidamide
CID 174431847
2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid
CID 54416545
2-[3-(3-aminophenyl)-5-ethoxyphenyl]-2-(4-carbamimidoylanilino)propanoic acid
CID 54027250
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid
CID 54058261
5-[(4-methylpiperazin-1-yl)methyl]-2-propoxybenzenecarboximidamide
CID 58538397
2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid
CID 54006918
2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-2-(4-hydroxyphenyl)butanoic acid
CID 70261870
4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide
CID 61301165
2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid
CID 10310896
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid (CID 54535853) is 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid is [H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2cc(CN3CCN(C)CC3)cc(OCC)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid?
The InChIKey is YZSNAIBQTZFKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-4-25(24(31)32,28-21-8-6-19(7-9-21)23(26)27)20-14-18(15-22(16-20)33-5-2)17-30-12-10-29(3)11-13-30/h6-9,14-16,28H,4-5,10-13,17H2,1-3H3,(H3,26,27)(H,31,32).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid?
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid has a molecular weight of 453.59 g/mol, XLogP of 2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid is sourced from PubChem (CID 54535853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).