(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine

C24H31FN4O2 — CID 30673499

IUPAC(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(Cc3nc4ccc(F)cc4[nH]3)C2)cc1OC
InChIInChI=1S/C24H31FN4O2/c1-28(12-10-17-6-9-22(30-2)23(13-17)31-3)19-5-4-11-29(15-19)16-24-26-20-8-7-18(25)14-21(20)27-24/h6-9,13-14,19H,4-5,10-12,15-16H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyWWUCODVWONVCCD-LJQANCHMSA-N
MW426.54 g/mol
LogP3.86
Rot. Bonds8

About (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine

(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine (PubChem CID 30673499) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
PubChem CID30673499
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(Cc3nc4ccc(F)cc4[nH]3)C2)cc1OC
InChIInChI=1S/C24H31FN4O2/c1-28(12-10-17-6-9-22(30-2)23(13-17)31-3)19-5-4-11-29(15-19)16-24-26-20-8-7-18(25)14-21(20)27-24/h6-9,13-14,19H,4-5,10-12,15-16H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyWWUCODVWONVCCD-LJQANCHMSA-N
XLogP3.86
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1H-benzimidazol-2-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
CID 45247036
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
1-(1H-benzimidazol-2-ylmethyl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 45197583
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine
CID 51634488
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
CID 45233057
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine
CID 28734481
3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
CID 51635899
1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone
CID 28955798
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 28850381
(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633851
(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633849
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine?
The IUPAC name of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine (CID 30673499) is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine.
What is the SMILES notation for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine?
The canonical SMILES for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine is COc1ccc(CCN(C)[C@@H]2CCCN(Cc3nc4ccc(F)cc4[nH]3)C2)cc1OC.
What is the InChIKey of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine?
The InChIKey is WWUCODVWONVCCD-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-28(12-10-17-6-9-22(30-2)23(13-17)31-3)19-5-4-11-29(15-19)16-24-26-20-8-7-18(25)14-21(20)27-24/h6-9,13-14,19H,4-5,10-12,15-16H2,1-3H3,(H,26,27)/t19-/m1/s1.
What are the key properties of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine?
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine has a molecular weight of 426.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine is sourced from PubChem (CID 30673499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).