methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate

C21H24N2O4 — CID 10595198

IUPACmethyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate
SMILES[H]/N=C(\N)c1cccc(C(CCc2ccc(C(=O)OC)cc2)CC(=O)OC)c1
InChIInChI=1S/C21H24N2O4/c1-26-19(24)13-17(16-4-3-5-18(12-16)20(22)23)11-8-14-6-9-15(10-7-14)21(25)27-2/h3-7,9-10,12,17H,8,11,13H2,1-2H3,(H3,22,23)
InChIKeyYJHQJYCQSFPDGI-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.04
Rot. Bonds8

About methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate

methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate (PubChem CID 10595198) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate
PubChem CID10595198
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate
SMILES[H]/N=C(\N)c1cccc(C(CCc2ccc(C(=O)OC)cc2)CC(=O)OC)c1
InChIInChI=1S/C21H24N2O4/c1-26-19(24)13-17(16-4-3-5-18(12-16)20(22)23)11-8-14-6-9-15(10-7-14)21(25)27-2/h3-7,9-10,12,17H,8,11,13H2,1-2H3,(H3,22,23)
InChIKeyYJHQJYCQSFPDGI-UHFFFAOYSA-N
XLogP3.04
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoic acid;dihydrochloride
CID 70066248
methyl 5-[4-(benzenesulfonamido)phenyl]-3-(3-carbamimidoylphenyl)pentanoate;2,2,2-trifluoroacetic acid
CID 21217932
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 4-[3-carbamimidoyl-N-[2-(4-carbamimidoylphenyl)ethyl]anilino]butanoate
CID 21217968
N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide
CID 22888514
methyl 4-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]benzoate;hydrochloride
CID 44522674
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
methyl 4-[3-[(2-hydroxy-2-phenylacetyl)amino]butyl]benzoate
CID 14579287
4-(3-methylbutyl)benzenecarboximidamide
CID 137472926
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate?
The IUPAC name of methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate (CID 10595198) is methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate.
What is the SMILES notation for methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate?
The canonical SMILES for methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate is [H]/N=C(\N)c1cccc(C(CCc2ccc(C(=O)OC)cc2)CC(=O)OC)c1.
What is the InChIKey of methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate?
The InChIKey is YJHQJYCQSFPDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-26-19(24)13-17(16-4-3-5-18(12-16)20(22)23)11-8-14-6-9-15(10-7-14)21(25)27-2/h3-7,9-10,12,17H,8,11,13H2,1-2H3,(H3,22,23).
What are the key properties of methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate?
methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-carbamimidoylphenyl)-5-methoxy-5-oxopentyl]benzoate is sourced from PubChem (CID 10595198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).