4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

C27H30ClN3O2 — CID 23396288

IUPAC4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIInChI=1S/C27H30ClN3O2/c1-20-2-4-21(5-3-20)12-17-33-26-18-23(6-7-25(26)28)27(32)30-19-22-10-15-31(16-11-22)24-8-13-29-14-9-24/h2-9,13-14,18,22H,10-12,15-17,19H2,1H3,(H,30,32)
InChIKeyMYMXDIMTTAYBBP-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.31
Rot. Bonds8

About 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide

4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 23396288) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
PubChem CID23396288
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
SMILESCc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIInChI=1S/C27H30ClN3O2/c1-20-2-4-21(5-3-20)12-17-33-26-18-23(6-7-25(26)28)27(32)30-19-22-10-15-31(16-11-22)24-8-13-29-14-9-24/h2-9,13-14,18,22H,10-12,15-17,19H2,1H3,(H,30,32)
InChIKeyMYMXDIMTTAYBBP-UHFFFAOYSA-N
XLogP5.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[2-(6-chloro-3-pyridinyl)ethoxy]-N-[(2-methyl-1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 174467066
3-[2-(3-chlorophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396254
3-[2-(4-cyanophenyl)ethoxy]-4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396259
3,4-diethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108808
4-bromo-3-[2-(2,4-dichlorophenyl)ethoxy]-5-ethoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 22052336
4-fluoro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108725
4-methyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]benzamide
CID 23396295
3-[2-(2,4-dichlorophenyl)ethoxy]-5-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 23396232
3-[2-(2,4-dichlorophenyl)ethoxy]-5-[(1-pyridin-4-ylpiperidin-4-yl)methylcarbamoyl]benzoic acid
CID 22052310
3-cyano-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108732
2-(3-methylphenyl)-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]acetamide
CID 86263544
4-ethyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 136520406

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide (CID 23396288) is 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is MYMXDIMTTAYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-20-2-4-21(5-3-20)12-17-33-26-18-23(6-7-25(26)28)27(32)30-19-22-10-15-31(16-11-22)24-8-13-29-14-9-24/h2-9,13-14,18,22H,10-12,15-17,19H2,1H3,(H,30,32).
What are the key properties of 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide?
4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 464.01 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(4-methylphenyl)ethoxy]-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 23396288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).