(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate

C21H25N3O4 — CID 21130044

IUPAC(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-3-4-14(2)24-19(25)13-27-17-9-7-16(8-10-17)21(26)28-18-11-5-15(6-12-18)20(22)23/h5-12,14H,3-4,13H2,1-2H3,(H3,22,23)(H,24,25)
InChIKeyYQEUTFVMVRYCDC-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.87
Rot. Bonds9

About (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate

(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate (PubChem CID 21130044) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate
PubChem CID21130044
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIInChI=1S/C21H25N3O4/c1-3-4-14(2)24-19(25)13-27-17-9-7-16(8-10-17)21(26)28-18-11-5-15(6-12-18)20(22)23/h5-12,14H,3-4,13H2,1-2H3,(H3,22,23)(H,24,25)
InChIKeyYQEUTFVMVRYCDC-UHFFFAOYSA-N
XLogP2.87
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-[[2-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]acetyl]amino]pentanedioate
CID 70013972
2-[4-(4-fluorobenzoyl)phenoxy]-N-[(2S)-pentan-2-yl]acetamide
CID 7382360
methyl 4-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethoxy]benzoate
CID 9019633
(4-carbamimidoylphenyl) (E)-2-methyl-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoate
CID 21130037
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
2-[4-(1-aminopropyl)phenoxy]-N-pentan-2-ylacetamide
CID 61489836
2-(4-cyanophenoxy)-N-[(2R)-pentan-2-yl]acetamide
CID 7503246
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 18073988
2-[[5-[3-[4-(4-carbamimidoylphenoxy)carbonylphenoxy]propylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 134379721
(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 68561704
2-[4-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]propyl]phenoxy]acetic acid
CID 54024250
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate?
The IUPAC name of (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate (CID 21130044) is (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate.
What is the SMILES notation for (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate?
The canonical SMILES for (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate?
The InChIKey is YQEUTFVMVRYCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-4-14(2)24-19(25)13-27-17-9-7-16(8-10-17)21(26)28-18-11-5-15(6-12-18)20(22)23/h5-12,14H,3-4,13H2,1-2H3,(H3,22,23)(H,24,25).
What are the key properties of (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate?
(4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate has a molecular weight of 383.45 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoate is sourced from PubChem (CID 21130044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).