ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate

C22H23N3O2 — CID 10162539

IUPACethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(Cn2cc(Cc3ccccc3)c(C(=O)OCC)c2)cc1
InChIInChI=1S/C22H23N3O2/c1-2-27-22(26)20-15-25(13-17-8-10-18(11-9-17)21(23)24)14-19(20)12-16-6-4-3-5-7-16/h3-11,14-15H,2,12-13H2,1H3,(H3,23,24)
InChIKeyFYNZHXSBFWHSOF-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.59
Rot. Bonds7

About ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate

ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate (PubChem CID 10162539) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
PubChem CID10162539
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Nameethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(Cn2cc(Cc3ccccc3)c(C(=O)OCC)c2)cc1
InChIInChI=1S/C22H23N3O2/c1-2-27-22(26)20-15-25(13-17-8-10-18(11-9-17)21(23)24)14-19(20)12-16-6-4-3-5-7-16/h3-11,14-15H,2,12-13H2,1H3,(H3,23,24)
InChIKeyFYNZHXSBFWHSOF-UHFFFAOYSA-N
XLogP3.59
TPSA81.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10211415
ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10168786
1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 10304224
ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 87951279
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744
ethyl 4-benzyl-2,3-dichlorobenzoate
CID 70381316
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
benzenecarboximidamide;propanoic acid
CID 159833627
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
(2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate
CID 87951236
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate (CID 10162539) is ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate is [H]/N=C(\N)c1ccc(Cn2cc(Cc3ccccc3)c(C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
The InChIKey is FYNZHXSBFWHSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-2-27-22(26)20-15-25(13-17-8-10-18(11-9-17)21(23)24)14-19(20)12-16-6-4-3-5-7-16/h3-11,14-15H,2,12-13H2,1H3,(H3,23,24).
What are the key properties of ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 10162539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).