ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate

C27H27N5O2 — CID 10168786

IUPACethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(Cc2cn(Cc3ccc4ccc(/C(N)=N/[H])cc4c3)cc2C(=O)OCC)cc1
InChIInChI=1S/C27H27N5O2/c1-2-34-27(33)24-16-32(15-23(24)11-17-3-7-20(8-4-17)25(28)29)14-18-5-6-19-9-10-21(26(30)31)13-22(19)12-18/h3-10,12-13,15-16H,2,11,14H2,1H3,(H3,28,29)(H3,30,31)
InChIKeyHTFZECBBWYWXSO-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.03
Rot. Bonds8

About ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate

ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate (PubChem CID 10168786) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
PubChem CID10168786
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Nameethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(Cc2cn(Cc3ccc4ccc(/C(N)=N/[H])cc4c3)cc2C(=O)OCC)cc1
InChIInChI=1S/C27H27N5O2/c1-2-34-27(33)24-16-32(15-23(24)11-17-3-7-20(8-4-17)25(28)29)14-18-5-6-19-9-10-21(26(30)31)13-22(19)12-18/h3-10,12-13,15-16H,2,11,14H2,1H3,(H3,28,29)(H3,30,31)
InChIKeyHTFZECBBWYWXSO-UHFFFAOYSA-N
XLogP4.03
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.03
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 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10211415
1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 10304224
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516
ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452
ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-6-(1-carbamimidoylpiperidin-4-yl)oxy-2,2-dioxo-2lambda6,1-benzothiazine-3-carboxylate
CID 10144764
7-[[3-[(4-carbamimidoylphenyl)methyl]-2,5-dioxoimidazolidin-1-yl]methyl]naphthalene-2-carboximidamide
CID 22136751
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoate
CID 85082286
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
ethyl 1-benzyl-4-[[4-[(Z)-hydrazinylidenemethyl]phenyl]methyl]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 87951279

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate (CID 10168786) is ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate is [H]/N=C(\N)c1ccc(Cc2cn(Cc3ccc4ccc(/C(N)=N/[H])cc4c3)cc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
The InChIKey is HTFZECBBWYWXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-2-34-27(33)24-16-32(15-23(24)11-17-3-7-20(8-4-17)25(28)29)14-18-5-6-19-9-10-21(26(30)31)13-22(19)12-18/h3-10,12-13,15-16H,2,11,14H2,1H3,(H3,28,29)(H3,30,31).
What are the key properties of ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate?
ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate is sourced from PubChem (CID 10168786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).