N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide

C41H44N2O3 — CID 167167843

IUPACN-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide
SMILESC=C/C(=C\C=C(/C)c1ccc(C(=O)Nc2cccc(-c3c(C)cccc3C)c2)cc1)OCc1ccc(OC2CCN(C)CC2)cc1
InChIInChI=1S/C41H44N2O3/c1-6-37(45-28-32-14-21-38(22-15-32)46-39-23-25-43(5)26-24-39)20-13-29(2)33-16-18-34(19-17-33)41(44)42-36-12-8-11-35(27-36)40-30(3)9-7-10-31(40)4/h6-22,27,39H,1,23-26,28H2,2-5H3,(H,42,44)/b29-13+,37-20+
InChIKeyNWNSJXVIQKCTPX-GKSQOMDOSA-N
MW612.81 g/mol
LogP9.39
Rot. Bonds11

About N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide

N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide (PubChem CID 167167843) has the molecular formula C41H44N2O3 and a molecular weight of 612.81 g/mol. Its IUPAC name is N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide
PubChem CID167167843
Molecular FormulaC41H44N2O3
Molecular Weight612.81 g/mol
Exact Mass612.34
IUPAC NameN-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide
SMILESC=C/C(=C\C=C(/C)c1ccc(C(=O)Nc2cccc(-c3c(C)cccc3C)c2)cc1)OCc1ccc(OC2CCN(C)CC2)cc1
InChIInChI=1S/C41H44N2O3/c1-6-37(45-28-32-14-21-38(22-15-32)46-39-23-25-43(5)26-24-39)20-13-29(2)33-16-18-34(19-17-33)41(44)42-36-12-8-11-35(27-36)40-30(3)9-7-10-31(40)4/h6-22,27,39H,1,23-26,28H2,2-5H3,(H,42,44)/b29-13+,37-20+
InChIKeyNWNSJXVIQKCTPX-GKSQOMDOSA-N
XLogP9.39
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide with MolForge

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Related Compounds

4-chloro-N-[3-[3-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063683
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-4-phenylbenzamide
CID 118063757
(2E)-2-ethenyl-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]penta-2,4-dienamide
CID 144842995
(2E)-2-ethenyl-N-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]penta-2,4-dienamide;molecular hydrogen
CID 144843031
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 53277962
3,5-dichloro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]benzamide
CID 171152518
4-methoxy-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-prop-2-enylbenzamide
CID 56700231
N-[3-(2,6-dimethylanilino)-4-methylphenyl]-4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzamide
CID 176788490
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 99971328
[3-[2-hydroxy-5-[[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]carbamoyl]phenyl]phenyl] acetate
CID 118063387
N-[3-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrole-2-carboxamide
CID 69071575
ethyl 4-(1-methylpiperidin-4-yl)oxybenzoate
CID 162773529

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide?
The IUPAC name of N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide (CID 167167843) is N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide.
What is the SMILES notation for N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide?
The canonical SMILES for N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide is C=C/C(=C\C=C(/C)c1ccc(C(=O)Nc2cccc(-c3c(C)cccc3C)c2)cc1)OCc1ccc(OC2CCN(C)CC2)cc1.
What is the InChIKey of N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide?
The InChIKey is NWNSJXVIQKCTPX-GKSQOMDOSA-N. The full InChI is InChI=1S/C41H44N2O3/c1-6-37(45-28-32-14-21-38(22-15-32)46-39-23-25-43(5)26-24-39)20-13-29(2)33-16-18-34(19-17-33)41(44)42-36-12-8-11-35(27-36)40-30(3)9-7-10-31(40)4/h6-22,27,39H,1,23-26,28H2,2-5H3,(H,42,44)/b29-13+,37-20+.
What are the key properties of N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide?
N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide has a molecular weight of 612.81 g/mol, XLogP of 9.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,6-dimethylphenyl)phenyl]-4-[(2E,4E)-5-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methoxy]hepta-2,4,6-trien-2-yl]benzamide is sourced from PubChem (CID 167167843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).