ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate

C27H34N2O3 — CID 163757063

IUPACethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CCC(C(=O)C(CNC2=CCC(C)C=C2)CNc2ccc(C)cc2)C=C1
InChIInChI=1S/C27H34N2O3/c1-4-32-27(31)22-11-9-21(10-12-22)26(30)23(17-28-24-13-5-19(2)6-14-24)18-29-25-15-7-20(3)8-16-25/h5-7,9,11-16,20-21,23,28-29H,4,8,10,17-18H2,1-3H3
InChIKeyLUZHKYLUEJEPCT-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.73
Rot. Bonds10

About ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate

ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 163757063) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate
PubChem CID163757063
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Nameethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CCC(C(=O)C(CNC2=CCC(C)C=C2)CNc2ccc(C)cc2)C=C1
InChIInChI=1S/C27H34N2O3/c1-4-32-27(31)22-11-9-21(10-12-22)26(30)23(17-28-24-13-5-19(2)6-14-24)18-29-25-15-7-20(3)8-16-25/h5-7,9,11-16,20-21,23,28-29H,4,8,10,17-18H2,1-3H3
InChIKeyLUZHKYLUEJEPCT-UHFFFAOYSA-N
XLogP4.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate (CID 163757063) is ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=CCC(C(=O)C(CNC2=CCC(C)C=C2)CNc2ccc(C)cc2)C=C1.
What is the InChIKey of ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is LUZHKYLUEJEPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-4-32-27(31)22-11-9-21(10-12-22)26(30)23(17-28-24-13-5-19(2)6-14-24)18-29-25-15-7-20(3)8-16-25/h5-7,9,11-16,20-21,23,28-29H,4,8,10,17-18H2,1-3H3.
What are the key properties of ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate?
ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-methylanilino)methyl]-3-[(4-methylcyclohexa-1,5-dien-1-yl)amino]propanoyl]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 163757063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).