ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

C31H36N4O5 — CID 59879907

IUPACethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILESCCOC(=O)N=C(N)c1ccc(NCc2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCC)cc1
InChIInChI=1S/C31H36N4O5/c1-5-39-30(37)27-17-22(29(36)34-18-20(3)4)13-16-26(27)25-10-8-7-9-23(25)19-33-24-14-11-21(12-15-24)28(32)35-31(38)40-6-2/h7-17,20,33H,5-6,18-19H2,1-4H3,(H,34,36)(H2,32,35,38)
InChIKeyBFLFSKXLJPEKIC-UHFFFAOYSA-N
MW544.65 g/mol
LogP5.39
Rot. Bonds11

About ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate

ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (PubChem CID 59879907) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
PubChem CID59879907
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Nameethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILESCCOC(=O)N=C(N)c1ccc(NCc2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCC)cc1
InChIInChI=1S/C31H36N4O5/c1-5-39-30(37)27-17-22(29(36)34-18-20(3)4)13-16-26(27)25-10-8-7-9-23(25)19-33-24-14-11-21(12-15-24)28(32)35-31(38)40-6-2/h7-17,20,33H,5-6,18-19H2,1-4H3,(H,34,36)(H2,32,35,38)
InChIKeyBFLFSKXLJPEKIC-UHFFFAOYSA-N
XLogP5.39
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-[(4-carbamimidoylanilino)methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate;methanesulfonate
CID 22626081
ethyl 2-[2-[[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]sulfanylmethyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 59879879
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488
2-[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;methanesulfonic acid
CID 173269677
ethyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685481
2-[4-ethenyl-2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336157
ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate
CID 18685497
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 22626171
ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
methyl 2-(2-ethynylphenyl)-5-(2-methylpropylcarbamoyl)benzoate
CID 22626064
2-[4-(4-ethenylphenyl)-2-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 10282579
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The IUPAC name of ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate (CID 59879907) is ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate.
What is the SMILES notation for ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The canonical SMILES for ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is CCOC(=O)N=C(N)c1ccc(NCc2ccccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
The InChIKey is BFLFSKXLJPEKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-5-39-30(37)27-17-22(29(36)34-18-20(3)4)13-16-26(27)25-10-8-7-9-23(25)19-33-24-14-11-21(12-15-24)28(32)35-31(38)40-6-2/h7-17,20,33H,5-6,18-19H2,1-4H3,(H,34,36)(H2,32,35,38).
What are the key properties of ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate?
ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 544.65 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[4-(N'-ethoxycarbonylcarbamimidoyl)anilino]methyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 59879907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).