N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C29H34BrN3O2 — CID 142906120

IUPACN-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cc(CN(c3ccc(Br)cc3)C3CCNCC3)ccn2)cc(C2CCC2)c1OC
InChIInChI=1S/C29H34BrN3O2/c1-34-28-18-22(17-26(29(28)35-2)21-4-3-5-21)27-16-20(10-15-32-27)19-33(25-11-13-31-14-12-25)24-8-6-23(30)7-9-24/h6-10,15-18,21,25,31H,3-5,11-14,19H2,1-2H3
InChIKeyKNWWTOTXNVGDBT-UHFFFAOYSA-N
MW536.51 g/mol
LogP6.55
Rot. Bonds8

About N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 142906120) has the molecular formula C29H34BrN3O2 and a molecular weight of 536.51 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID142906120
Molecular FormulaC29H34BrN3O2
Molecular Weight536.51 g/mol
Exact Mass535.18
IUPAC NameN-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESCOc1cc(-c2cc(CN(c3ccc(Br)cc3)C3CCNCC3)ccn2)cc(C2CCC2)c1OC
InChIInChI=1S/C29H34BrN3O2/c1-34-28-18-22(17-26(29(28)35-2)21-4-3-5-21)27-16-20(10-15-32-27)19-33(25-11-13-31-14-12-25)24-8-6-23(30)7-9-24/h6-10,15-18,21,25,31H,3-5,11-14,19H2,1-2H3
InChIKeyKNWWTOTXNVGDBT-UHFFFAOYSA-N
XLogP6.55
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine with MolForge

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Related Compounds

N-(4-chlorophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 142906194
N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-N-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 142217715
N-(4-bromophenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352421
N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine
CID 142818189
N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-cyclobutyl-5-methoxy-4-methylphenyl)-4-pyridinyl]methyl]-N-(3,5-dimethoxyphenyl)piperidin-4-amine
CID 142906198
tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 58603946
5-[4-[[4-[N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidin-1-yl]methyl]-2-pyridinyl]-3-cyclopropylbenzene-1,2-diol
CID 142818250
N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-cyclopropyl-5-methoxy-4-propylphenyl)-4-pyridinyl]methyl]-N-phenylpiperidin-4-amine
CID 142218021
N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 22558022
N-(4-chlorophenyl)-N-[[6-(3-cyclobutyl-4,5-dimethoxyphenyl)-1,2-dihydropyridin-4-yl]methyl]piperidin-4-amine
CID 142818359
N-(4-bromophenyl)-1-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 18174323
tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate
CID 142218027

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 142906120) is N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is COc1cc(-c2cc(CN(c3ccc(Br)cc3)C3CCNCC3)ccn2)cc(C2CCC2)c1OC.
What is the InChIKey of N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is KNWWTOTXNVGDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN3O2/c1-34-28-18-22(17-26(29(28)35-2)21-4-3-5-21)27-16-20(10-15-32-27)19-33(25-11-13-31-14-12-25)24-8-6-23(30)7-9-24/h6-10,15-18,21,25,31H,3-5,11-14,19H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 536.51 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[[2-(3-cyclobutyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 142906120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).