methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate

C27H29N3O3 — CID 44547474

IUPACmethyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
SMILESCCOc1ccc2ccccc2c1Nc1ccc(C(n2ccnc2)C(C)(C)C(=O)OC)cc1
InChIInChI=1S/C27H29N3O3/c1-5-33-23-15-12-19-8-6-7-9-22(19)24(23)29-21-13-10-20(11-14-21)25(30-17-16-28-18-30)27(2,3)26(31)32-4/h6-18,25,29H,5H2,1-4H3
InChIKeyNANFXTXUURYZJT-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.97
Rot. Bonds8

About methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate

methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate (PubChem CID 44547474) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
PubChem CID44547474
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Namemethyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate
SMILESCCOc1ccc2ccccc2c1Nc1ccc(C(n2ccnc2)C(C)(C)C(=O)OC)cc1
InChIInChI=1S/C27H29N3O3/c1-5-33-23-15-12-19-8-6-7-9-22(19)24(23)29-21-13-10-20(11-14-21)25(30-17-16-28-18-30)27(2,3)26(31)32-4/h6-18,25,29H,5H2,1-4H3
InChIKeyNANFXTXUURYZJT-UHFFFAOYSA-N
XLogP5.97
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate (CID 44547474) is methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate is CCOc1ccc2ccccc2c1Nc1ccc(C(n2ccnc2)C(C)(C)C(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
The InChIKey is NANFXTXUURYZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-5-33-23-15-12-19-8-6-7-9-22(19)24(23)29-21-13-10-20(11-14-21)25(30-17-16-28-18-30)27(2,3)26(31)32-4/h6-18,25,29H,5H2,1-4H3.
What are the key properties of methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate?
methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate has a molecular weight of 443.55 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-ethoxynaphthalen-1-yl)amino]phenyl]-3-imidazol-1-yl-2,2-dimethylpropanoate is sourced from PubChem (CID 44547474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).