N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine

C27H34N2O4S — CID 155556860

IUPACN-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine
SMILESCOc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H34N2O4S/c1-30-23-7-5-19(13-25(23)32-3)22-15-21(17-29-16-18-9-11-28-12-10-18)34-27(22)20-6-8-24(31-2)26(14-20)33-4/h5-8,13-15,18,28-29H,9-12,16-17H2,1-4H3
InChIKeyUKNFRJTVZMJWHL-UHFFFAOYSA-N
MW482.65 g/mol
LogP5.21
Rot. Bonds10

About N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine

N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine (PubChem CID 155556860) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine
PubChem CID155556860
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC NameN-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine
SMILESCOc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C27H34N2O4S/c1-30-23-7-5-19(13-25(23)32-3)22-15-21(17-29-16-18-9-11-28-12-10-18)34-27(22)20-6-8-24(31-2)26(14-20)33-4/h5-8,13-15,18,28-29H,9-12,16-17H2,1-4H3
InChIKeyUKNFRJTVZMJWHL-UHFFFAOYSA-N
XLogP5.21
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine with MolForge

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Related Compounds

(2S,3S)-N-[(2-methoxy-5-thiophen-3-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10714695
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 2206758
2-(3,4-dimethoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine;hydrochloride
CID 2976026
[2-(3,4-Dimethoxyphenyl)ethyl][(3-methylthiophen-2-yl)methyl]amine hydrochloride
CID 6458577
6,7-dimethoxy-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 2173545
(4-Benzyloxy-3-methoxy-benzyl)-thiophen-2-ylmethyl-amine
CID 2964134
N1-butan-2-yl-N4-[2-(3,4-dimethoxyphenyl)ethyl]-N4-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 3185254
4-(3,4-dimethoxyphenyl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;hydrochloride
CID 54583693
[2-(3,4-Dimethoxyphenyl)ethyl](thiophen-3-ylmethyl)amine
CID 4544980
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715979
Ethanol, 2-((3,4-dimethoxyphenethyl)amino)-1-(5-phenyl-2-thienyl)-, hydrochloride
CID 3042161
1,2,3,4-Tetrahydro-6,7-dimethoxy-1-(2-thienyl)isoquinoline
CID 2997669

Frequently Asked Questions

What is the IUPAC name of N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine?
The IUPAC name of N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine (CID 155556860) is N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine.
What is the SMILES notation for N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine?
The canonical SMILES for N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine is COc1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine?
The InChIKey is UKNFRJTVZMJWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-30-23-7-5-19(13-25(23)32-3)22-15-21(17-29-16-18-9-11-28-12-10-18)34-27(22)20-6-8-24(31-2)26(14-20)33-4/h5-8,13-15,18,28-29H,9-12,16-17H2,1-4H3.
What are the key properties of N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine?
N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine has a molecular weight of 482.65 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,5-bis(3,4-dimethoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine is sourced from PubChem (CID 155556860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).