N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine

C25H32N4O4S — CID 42214131

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
SMILESCOc1ccc(CCNC2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)cc1OC
InChIInChI=1S/C25H32N4O4S/c1-17-21-7-6-20(34(4,30)31)16-22(21)28-25(27-17)29-13-10-19(11-14-29)26-12-9-18-5-8-23(32-2)24(15-18)33-3/h5-8,15-16,19,26H,9-14H2,1-4H3
InChIKeyXJKQJNCEDKEBNO-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.16
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine (PubChem CID 42214131) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
PubChem CID42214131
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
SMILESCOc1ccc(CCNC2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)cc1OC
InChIInChI=1S/C25H32N4O4S/c1-17-21-7-6-20(34(4,30)31)16-22(21)28-25(27-17)29-13-10-19(11-14-29)26-12-9-18-5-8-23(32-2)24(15-18)33-3/h5-8,15-16,19,26H,9-14H2,1-4H3
InChIKeyXJKQJNCEDKEBNO-UHFFFAOYSA-N
XLogP3.16
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methyl-7-methylsulfonylquinazolin-2-yl)-N-(2-naphthalen-2-ylethyl)piperidin-4-amine
CID 42455266
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-amine
CID 126464042
1-(4,7-dimethylquinazolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]azepan-4-amine
CID 45237768
N-butyl-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42452627
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine
CID 45237200
2-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-7-methylsulfonylquinazoline
CID 56720986
(4R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2-phenylethyl)azepan-4-amine
CID 26344248
1-(7-methoxy-4-methylquinazolin-2-yl)-N-(2-thiophen-2-ylethyl)piperidin-4-amine
CID 126464393
(4R)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)azepan-4-amine
CID 124811638
N-[(5-fluoro-2-methylphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-4-carboxamide
CID 42169453
(3S)-N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidine-3-carboxamide
CID 42369759
N-[2-(3,4-dimethoxyphenyl)ethyl]oxan-4-amine
CID 43608339

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine (CID 42214131) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine is COc1ccc(CCNC2CCN(c3nc(C)c4ccc(S(C)(=O)=O)cc4n3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
The InChIKey is XJKQJNCEDKEBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-17-21-7-6-20(34(4,30)31)16-22(21)28-25(27-17)29-13-10-19(11-14-29)26-12-9-18-5-8-23(32-2)24(15-18)33-3/h5-8,15-16,19,26H,9-14H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine has a molecular weight of 484.62 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methyl-7-methylsulfonylquinazolin-2-yl)piperidin-4-amine is sourced from PubChem (CID 42214131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).