ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride

C27H26ClN5O5 — CID 70095041

IUPACethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)c2nc3c(C)c(OC(=O)N(CC(=O)OCC)c4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C27H25N5O5.ClH/c1-3-36-22(33)15-32(19-7-5-4-6-8-19)27(35)37-21-14-13-20-23(16(21)2)31-26(30-20)24(34)17-9-11-18(12-10-17)25(28)29;/h4-14H,3,15H2,1-2H3,(H3,28,29)(H,30,31);1H
InChIKeyCESCAHLMNUUKNQ-UHFFFAOYSA-N
MW535.99 g/mol
LogP4.38
Rot. Bonds8

About ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride

ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride (PubChem CID 70095041) has the molecular formula C27H26ClN5O5 and a molecular weight of 535.99 g/mol. Its IUPAC name is ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride
PubChem CID70095041
Molecular FormulaC27H26ClN5O5
Molecular Weight535.99 g/mol
Exact Mass535.16
IUPAC Nameethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(=O)c2nc3c(C)c(OC(=O)N(CC(=O)OCC)c4ccccc4)ccc3[nH]2)cc1
InChIInChI=1S/C27H25N5O5.ClH/c1-3-36-22(33)15-32(19-7-5-4-6-8-19)27(35)37-21-14-13-20-23(16(21)2)31-26(30-20)24(34)17-9-11-18(12-10-17)25(28)29;/h4-14H,3,15H2,1-2H3,(H3,28,29)(H,30,31);1H
InChIKeyCESCAHLMNUUKNQ-UHFFFAOYSA-N
XLogP4.38
TPSA151.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.99
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetic acid;hydrochloride
CID 70094276
3-[N-[[2-[2-(4-carbamimidoylphenyl)ethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]propanoic acid;hydrochloride
CID 70093388
4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride
CID 70095801
3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]-4-fluoroanilino]propanoic acid
CID 70095834
ethyl 3-[[2-[(4-carbamimidoylphenyl)sulfonylmethyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-propylamino]propanoate;hydrochloride
CID 70097219
ethyl 3-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]sulfonyl]anilino]propanoate;hydrochloride
CID 70095524
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate
CID 70077385
(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate
CID 10696266
ethyl 3-[[2-[[(5-carbamimidoylpyrazin-2-yl)amino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
CID 70095513
methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-2-ylamino]propanoate
CID 173254197
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-quinolin-8-ylsulfonylamino]acetate
CID 70077183
ethyl 3-[[4-methyl-2-[[4-(N-octoxycarbonylcarbamimidoyl)anilino]methyl]-1H-benzimidazol-5-yl]oxycarbonyl-pyridin-3-ylamino]propanoate
CID 173254140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride (CID 70095041) is ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(=O)c2nc3c(C)c(OC(=O)N(CC(=O)OCC)c4ccccc4)ccc3[nH]2)cc1.
What is the InChIKey of ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride?
The InChIKey is CESCAHLMNUUKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5.ClH/c1-3-36-22(33)15-32(19-7-5-4-6-8-19)27(35)37-21-14-13-20-23(16(21)2)31-26(30-20)24(34)17-9-11-18(12-10-17)25(28)29;/h4-14H,3,15H2,1-2H3,(H3,28,29)(H,30,31);1H.
What are the key properties of ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride?
ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride has a molecular weight of 535.99 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride is sourced from PubChem (CID 70095041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).