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

C23H25N5O2 — CID 10211415

IUPACethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(Cn2cc(Cc3cccc(/C(N)=N/[H])c3)c(C(=O)OCC)c2)cc1
InChIInChI=1S/C23H25N5O2/c1-2-30-23(29)20-14-28(12-15-6-8-17(9-7-15)21(24)25)13-19(20)11-16-4-3-5-18(10-16)22(26)27/h3-10,13-14H,2,11-12H2,1H3,(H3,24,25)(H3,26,27)
InChIKeyNWMKPZUITWVJGK-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.87
Rot. Bonds8

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

ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate (PubChem CID 10211415) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
PubChem CID10211415
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Nameethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(Cn2cc(Cc3cccc(/C(N)=N/[H])c3)c(C(=O)OCC)c2)cc1
InChIInChI=1S/C23H25N5O2/c1-2-30-23(29)20-14-28(12-15-6-8-17(9-7-15)21(24)25)13-19(20)11-16-4-3-5-18(10-16)22(26)27/h3-10,13-14H,2,11-12H2,1H3,(H3,24,25)(H3,26,27)
InChIKeyNWMKPZUITWVJGK-UHFFFAOYSA-N
XLogP2.87
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.87
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

ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10162539
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
(2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate
CID 87951236
ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 87951279
3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide
CID 114274034
propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 87951437
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
CID 175999848
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate (CID 10211415) is ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate is [H]/N=C(\N)c1ccc(Cn2cc(Cc3cccc(/C(N)=N/[H])c3)c(C(=O)OCC)c2)cc1.
What is the InChIKey of ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
The InChIKey is NWMKPZUITWVJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-30-23(29)20-14-28(12-15-6-8-17(9-7-15)21(24)25)13-19(20)11-16-4-3-5-18(10-16)22(26)27/h3-10,13-14H,2,11-12H2,1H3,(H3,24,25)(H3,26,27).
What are the key properties of ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate has a molecular weight of 403.49 g/mol, XLogP of 2.87, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 10211415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).