N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine

C32H39N3O3 — CID 23506738

IUPACN-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine
SMILESCOc1cc(CNCCCCc2cc(C)cc(-n3c(C)ccc3C)n2)c(OCc2ccccc2)cc1OC
InChIInChI=1S/C32H39N3O3/c1-23-17-28(34-32(18-23)35-24(2)14-15-25(35)3)13-9-10-16-33-21-27-19-30(36-4)31(37-5)20-29(27)38-22-26-11-7-6-8-12-26/h6-8,11-12,14-15,17-20,33H,9-10,13,16,21-22H2,1-5H3
InChIKeyZEEXSDMNGBPLID-UHFFFAOYSA-N
MW513.68 g/mol
LogP6.51
Rot. Bonds13

About N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine

N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine (PubChem CID 23506738) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine
PubChem CID23506738
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC NameN-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine
SMILESCOc1cc(CNCCCCc2cc(C)cc(-n3c(C)ccc3C)n2)c(OCc2ccccc2)cc1OC
InChIInChI=1S/C32H39N3O3/c1-23-17-28(34-32(18-23)35-24(2)14-15-25(35)3)13-9-10-16-33-21-27-19-30(36-4)31(37-5)20-29(27)38-22-26-11-7-6-8-12-26/h6-8,11-12,14-15,17-20,33H,9-10,13,16,21-22H2,1-5H3
InChIKeyZEEXSDMNGBPLID-UHFFFAOYSA-N
XLogP6.51
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 66529172
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66529950
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718175
N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-1,2-oxazol-3-amine
CID 68693296
(4,5-dimethoxy-2-phenylmethoxyphenyl)methanol
CID 53441132
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66529991
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66529856

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine?
The IUPAC name of N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine (CID 23506738) is N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine.
What is the SMILES notation for N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine?
The canonical SMILES for N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine is COc1cc(CNCCCCc2cc(C)cc(-n3c(C)ccc3C)n2)c(OCc2ccccc2)cc1OC.
What is the InChIKey of N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine?
The InChIKey is ZEEXSDMNGBPLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-23-17-28(34-32(18-23)35-24(2)14-15-25(35)3)13-9-10-16-33-21-27-19-30(36-4)31(37-5)20-29(27)38-22-26-11-7-6-8-12-26/h6-8,11-12,14-15,17-20,33H,9-10,13,16,21-22H2,1-5H3.
What are the key properties of N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine?
N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine has a molecular weight of 513.68 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethoxy-2-phenylmethoxyphenyl)methyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methyl-2-pyridinyl]butan-1-amine is sourced from PubChem (CID 23506738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).