ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate

C27H27N3O4 — CID 70109243

IUPACethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(CNC(=O)c2cccc(NC(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C27H27N3O4/c1-2-34-25(31)15-14-20-10-6-11-22(16-20)19-28-26(32)23-12-7-13-24(17-23)30-27(33)29-18-21-8-4-3-5-9-21/h3-17H,2,18-19H2,1H3,(H,28,32)(H2,29,30,33)/b15-14+
InChIKeyFQNWZBWXODNDOU-CCEZHUSRSA-N
MW457.53 g/mol
LogP4.51
Rot. Bonds9

About ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate (PubChem CID 70109243) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
PubChem CID70109243
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Nameethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(CNC(=O)c2cccc(NC(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C27H27N3O4/c1-2-34-25(31)15-14-20-10-6-11-22(16-20)19-28-26(32)23-12-7-13-24(17-23)30-27(33)29-18-21-8-4-3-5-9-21/h3-17H,2,18-19H2,1H3,(H,28,32)(H2,29,30,33)/b15-14+
InChIKeyFQNWZBWXODNDOU-CCEZHUSRSA-N
XLogP4.51
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate
CID 70111029
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
N-(2-amino-2-oxoethyl)-3-(benzylcarbamoylamino)benzamide
CID 141029979
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]-3-phenylpropanoic acid
CID 19076827
1-benzyl-3-(3-propanoylphenyl)urea
CID 141242249
diethyl 2-[[3-(benzylcarbamoyl)anilino]methylidene]propanedioate
CID 11610943
ethyl 2-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3-chlorophenyl)propanoate
CID 70198860
ethyl 3-[[2-[[3-(benzylcarbamoylamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichlorophenyl)propanoate
CID 19357369
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
3-(benzylcarbamoylamino)-N-(4-propylphenyl)benzamide
CID 20667039
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate (CID 70109243) is ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(CNC(=O)c2cccc(NC(=O)NCc3ccccc3)c2)c1.
What is the InChIKey of ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate?
The InChIKey is FQNWZBWXODNDOU-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-2-34-25(31)15-14-20-10-6-11-22(16-20)19-28-26(32)23-12-7-13-24(17-23)30-27(33)29-18-21-8-4-3-5-9-21/h3-17H,2,18-19H2,1H3,(H,28,32)(H2,29,30,33)/b15-14+.
What are the key properties of ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate has a molecular weight of 457.53 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[[[3-(benzylcarbamoylamino)benzoyl]amino]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 70109243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).