ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate

C27H29N3O5 — CID 30798209

IUPACethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(Cc2ccc(C(=O)NC)cc2)Cc2ccco2)cc1
InChIInChI=1S/C27H29N3O5/c1-3-34-26(32)15-10-20-8-13-23(14-9-20)29-25(31)19-30(18-24-5-4-16-35-24)17-21-6-11-22(12-7-21)27(33)28-2/h4-16H,3,17-19H2,1-2H3,(H,28,33)(H,29,31)/b15-10+
InChIKeyUYCLVQCQIFLFSH-XNTDXEJSSA-N
MW475.55 g/mol
LogP3.86
Rot. Bonds11

About ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 30798209) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate
PubChem CID30798209
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Nameethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(Cc2ccc(C(=O)NC)cc2)Cc2ccco2)cc1
InChIInChI=1S/C27H29N3O5/c1-3-34-26(32)15-10-20-8-13-23(14-9-20)29-25(31)19-30(18-24-5-4-16-35-24)17-21-6-11-22(12-7-21)27(33)28-2/h4-16H,3,17-19H2,1-2H3,(H,28,33)(H,29,31)/b15-10+
InChIKeyUYCLVQCQIFLFSH-XNTDXEJSSA-N
XLogP3.86
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[2-[bis(furan-2-ylmethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 24568142
4-[[[2-(dibenzylamino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
CID 30798139
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816941
ethyl (E)-3-[4-[[2-[ethyl(2-methylprop-2-enyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 86913392
ethyl 4-[2-[[4-(cyclopropylcarbamoyl)phenyl]methyl-(furan-2-ylmethyl)amino]acetyl]piperazine-1-carboxylate
CID 34215828
4-[[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
CID 86873665
4-[[furan-2-ylmethyl-[2-oxo-2-[1-(4-phenylphenyl)ethylamino]ethyl]amino]methyl]-N-methylbenzamide
CID 42947752
4-[[furan-2-ylmethyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]methyl]-N-methylbenzamide
CID 34214609
N-cyclopropyl-4-[[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]benzamide
CID 30798231
2-[bis(furan-2-ylmethyl)amino]-N-methylacetamide
CID 27118866
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
4-[[furan-2-ylmethyl-[3-(furan-2-yl)propanoyl]amino]methyl]-N-methylbenzamide
CID 37433435

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate (CID 30798209) is ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN(Cc2ccc(C(=O)NC)cc2)Cc2ccco2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is UYCLVQCQIFLFSH-XNTDXEJSSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-34-26(32)15-10-20-8-13-23(14-9-20)29-25(31)19-30(18-24-5-4-16-35-24)17-21-6-11-22(12-7-21)27(33)28-2/h4-16H,3,17-19H2,1-2H3,(H,28,33)(H,29,31)/b15-10+.
What are the key properties of ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 475.55 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[furan-2-ylmethyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 30798209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).