N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide

C34H48N2O3 — CID 147920412

IUPACN-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CCC(=O)C(C)C)c3)CC2)ccc1CN1CCC[C@@H](C)C1
InChIInChI=1S/C34H48N2O3/c1-24(2)33(37)18-11-27-9-6-10-32(21-27)39-31-16-13-28(14-17-31)34(38)35(5)30-15-12-29(26(4)20-30)23-36-19-7-8-25(3)22-36/h6,9-10,12,15,20-21,24-25,28,31H,7-8,11,13-14,16-19,22-23H2,1-5H3/t25-,28?,31?/m1/s1
InChIKeyIHXQZBCGOGDPTJ-LPFANTLQSA-N
MW532.77 g/mol
LogP6.99
Rot. Bonds10

About N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide

N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide (PubChem CID 147920412) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide
PubChem CID147920412
Molecular FormulaC34H48N2O3
Molecular Weight532.77 g/mol
Exact Mass532.37
IUPAC NameN-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide
SMILESCc1cc(N(C)C(=O)C2CCC(Oc3cccc(CCC(=O)C(C)C)c3)CC2)ccc1CN1CCC[C@@H](C)C1
InChIInChI=1S/C34H48N2O3/c1-24(2)33(37)18-11-27-9-6-10-32(21-27)39-31-16-13-28(14-17-31)34(38)35(5)30-15-12-29(26(4)20-30)23-36-19-7-8-25(3)22-36/h6,9-10,12,15,20-21,24-25,28,31H,7-8,11,13-14,16-19,22-23H2,1-5H3/t25-,28?,31?/m1/s1
InChIKeyIHXQZBCGOGDPTJ-LPFANTLQSA-N
XLogP6.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenoxy)-N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 147264658
4-[3-(2-hydroxyethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56961016
ethyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
CID 56961017
tert-butyl 2-[3-[4-[methyl-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]carbamoyl]cyclohexyl]oxyphenyl]acetate
CID 140620026
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
1-cyclopropyl-3-(3-cyclopropyloxyphenyl)propan-1-one
CID 114522899
tert-butyl (2S)-4-[[4-[[4-[(2-cyano-4-pyridinyl)oxy]cyclohexanecarbonyl]-methylamino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 140620030
1-[(2,6-dichlorophenyl)methyl]-N-(3,4-dimethylphenyl)-N-methylpiperidine-3-carboxamide
CID 133254808
4-(4-fluoroanilino)-N-methyl-N-[4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 152783096
1-(4-cyclopropyloxyphenyl)-4-methylpentan-3-one
CID 114520119
3-(3-cyclopentyloxyphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119580262
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-cyclopentyloxyphenyl)propan-1-one;hydrochloride
CID 119469306

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide (CID 147920412) is N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide is Cc1cc(N(C)C(=O)C2CCC(Oc3cccc(CCC(=O)C(C)C)c3)CC2)ccc1CN1CCC[C@@H](C)C1.
What is the InChIKey of N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide?
The InChIKey is IHXQZBCGOGDPTJ-LPFANTLQSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-24(2)33(37)18-11-27-9-6-10-32(21-27)39-31-16-13-28(14-17-31)34(38)35(5)30-15-12-29(26(4)20-30)23-36-19-7-8-25(3)22-36/h6,9-10,12,15,20-21,24-25,28,31H,7-8,11,13-14,16-19,22-23H2,1-5H3/t25-,28?,31?/m1/s1.
What are the key properties of N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide?
N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide has a molecular weight of 532.77 g/mol, XLogP of 6.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]-4-[3-(4-methyl-3-oxopentyl)phenoxy]cyclohexane-1-carboxamide is sourced from PubChem (CID 147920412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).