[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone

C27H37N3O4 — CID 42166659

IUPAC[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOc1cccc(OC)c1CNC1CCN(c2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)CC1
InChIInChI=1S/C27H37N3O4/c1-33-25-6-3-7-26(34-2)24(25)17-28-22-12-15-29(16-13-22)23-10-8-21(9-11-23)27(32)30-14-4-5-20(18-30)19-31/h3,6-11,20,22,28,31H,4-5,12-19H2,1-2H3/t20-/m0/s1
InChIKeyMQWWTCGPKKSKCT-FQEVSTJZSA-N
MW467.61 g/mol
LogP3.31
Rot. Bonds8

About [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone

[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 42166659) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID42166659
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCOc1cccc(OC)c1CNC1CCN(c2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)CC1
InChIInChI=1S/C27H37N3O4/c1-33-25-6-3-7-26(34-2)24(25)17-28-22-12-15-29(16-13-22)23-10-8-21(9-11-23)27(32)30-14-4-5-20(18-30)19-31/h3,6-11,20,22,28,31H,4-5,12-19H2,1-2H3/t20-/m0/s1
InChIKeyMQWWTCGPKKSKCT-FQEVSTJZSA-N
XLogP3.31
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[4-[(2,3-difluorophenyl)methylamino]piperidin-1-yl]phenyl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 45174866
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 42436719
[4-[4-(2-adamantylmethylamino)piperidin-1-yl]phenyl]-[(3R)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 25295009
(3S)-3-(hydroxymethyl)-N-[1-(4-methoxyphenyl)piperidin-4-yl]piperidine-1-carboxamide
CID 95597540
[4-[4-[(2,3-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 42484509
[4-[4-[(2,6-difluoro-3-methylphenyl)methylamino]piperidin-1-yl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 125155531
4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
CID 166226852
(3,4-dimethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065169
[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methoxy-2-methylphenyl)phenyl]methanone
CID 126434367
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110638610
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone (CID 42166659) is [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone is COc1cccc(OC)c1CNC1CCN(c2ccc(C(=O)N3CCC[C@H](CO)C3)cc2)CC1.
What is the InChIKey of [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is MQWWTCGPKKSKCT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-33-25-6-3-7-26(34-2)24(25)17-28-22-12-15-29(16-13-22)23-10-8-21(9-11-23)27(32)30-14-4-5-20(18-30)19-31/h3,6-11,20,22,28,31H,4-5,12-19H2,1-2H3/t20-/m0/s1.
What are the key properties of [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone?
[4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 467.61 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2,6-dimethoxyphenyl)methylamino]piperidin-1-yl]phenyl]-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 42166659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).