methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate

C34H36N2O3 — CID 135316304

IUPACmethyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)CCCCC2)c2ccccc2c1
InChIInChI=1S/C34H36N2O3/c1-36(2)29-17-15-26(16-18-29)25-13-11-24(12-14-25)23-34(19-7-4-8-20-34)33(38)35-31-22-28(32(37)39-3)21-27-9-5-6-10-30(27)31/h5-6,9-18,21-22H,4,7-8,19-20,23H2,1-3H3,(H,35,38)
InChIKeyAEULMQKRAUHUIG-UHFFFAOYSA-N
MW520.67 g/mol
LogP7.49
Rot. Bonds7

About methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate

methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate (PubChem CID 135316304) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate
PubChem CID135316304
Molecular FormulaC34H36N2O3
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC Namemethyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)CCCCC2)c2ccccc2c1
InChIInChI=1S/C34H36N2O3/c1-36(2)29-17-15-26(16-18-29)25-13-11-24(12-14-25)23-34(19-7-4-8-20-34)33(38)35-31-22-28(32(37)39-3)21-27-9-5-6-10-30(27)31/h5-6,9-18,21-22H,4,7-8,19-20,23H2,1-3H3,(H,35,38)
InChIKeyAEULMQKRAUHUIG-UHFFFAOYSA-N
XLogP7.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate?
The IUPAC name of methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate (CID 135316304) is methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate is COC(=O)c1cc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)cc4)cc3)CCCCC2)c2ccccc2c1.
What is the InChIKey of methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate?
The InChIKey is AEULMQKRAUHUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-36(2)29-17-15-26(16-18-29)25-13-11-24(12-14-25)23-34(19-7-4-8-20-34)33(38)35-31-22-28(32(37)39-3)21-27-9-5-6-10-30(27)31/h5-6,9-18,21-22H,4,7-8,19-20,23H2,1-3H3,(H,35,38).
What are the key properties of methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate?
methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate has a molecular weight of 520.67 g/mol, XLogP of 7.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]cyclohexanecarbonyl]amino]naphthalene-2-carboxylate is sourced from PubChem (CID 135316304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).