benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate

C34H36N4O4 — CID 18685448

IUPACbenzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\OCC)c1ccc(NCc2ncccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H36N4O4/c1-4-41-32(35)25-12-15-27(16-13-25)37-21-31-29(11-8-18-36-31)28-17-14-26(33(39)38-20-23(2)3)19-30(28)34(40)42-22-24-9-6-5-7-10-24/h5-19,23,35,37H,4,20-22H2,1-3H3,(H,38,39)/b35-32-
InChIKeyRHVIPIQWMAWVPW-JCUPVDEDSA-N
MW564.69 g/mol
LogP6.47
Rot. Bonds12

About benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate

benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate (PubChem CID 18685448) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate
PubChem CID18685448
Molecular FormulaC34H36N4O4
Molecular Weight564.69 g/mol
Exact Mass564.27
IUPAC Namebenzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate
SMILES[H]/N=C(\OCC)c1ccc(NCc2ncccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C34H36N4O4/c1-4-41-32(35)25-12-15-27(16-13-25)37-21-31-29(11-8-18-36-31)28-17-14-26(33(39)38-20-23(2)3)19-30(28)34(40)42-22-24-9-6-5-7-10-24/h5-19,23,35,37H,4,20-22H2,1-3H3,(H,38,39)/b35-32-
InChIKeyRHVIPIQWMAWVPW-JCUPVDEDSA-N
XLogP6.47
TPSA113.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 56.47
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

Netarsudil
CID 66599893
S9947
CID 656730
Sovesudil
CID 68245749
Substituted biphenyl derivative, 36x
CID 22336121
Substituted biphenyl derivative, 36ad
CID 22336181
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
Substituted biphenyl derivative, 36y
CID 44592693
Substituted biphenyl derivative, 36ae
CID 44592765
Netarsudil dihydrochloride
CID 66599892
[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 3,5-dimethylbenzoate
CID 70833120
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
CID 71282961

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate?
The IUPAC name of benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate (CID 18685448) is benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate.
What is the SMILES notation for benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate?
The canonical SMILES for benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate is [H]/N=C(\OCC)c1ccc(NCc2ncccc2-c2ccc(C(=O)NCC(C)C)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate?
The InChIKey is RHVIPIQWMAWVPW-JCUPVDEDSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-4-41-32(35)25-12-15-27(16-13-25)37-21-31-29(11-8-18-36-31)28-17-14-26(33(39)38-20-23(2)3)19-30(28)34(40)42-22-24-9-6-5-7-10-24/h5-19,23,35,37H,4,20-22H2,1-3H3,(H,38,39)/b35-32-.
What are the key properties of benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate?
benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate has a molecular weight of 564.69 g/mol, XLogP of 6.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[[4-(C-ethoxycarbonimidoyl)anilino]methyl]-3-pyridinyl]-5-(2-methylpropylcarbamoyl)benzoate is sourced from PubChem (CID 18685448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).