4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine

C21H29F2N5O2 — CID 164568571

IUPAC4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine
SMILESCOc1cc(CN(C)C)ccc1NN1CCN(c2ccc(N)c(OC(F)F)c2)CC1
InChIInChI=1S/C21H29F2N5O2/c1-26(2)14-15-4-7-18(20(12-15)29-3)25-28-10-8-27(9-11-28)16-5-6-17(24)19(13-16)30-21(22)23/h4-7,12-13,21,25H,8-11,14,24H2,1-3H3
InChIKeyWLXMUAVJYWUAOP-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.09
Rot. Bonds8

About 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine

4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine (PubChem CID 164568571) has the molecular formula C21H29F2N5O2 and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine.

Molecular Properties

Compound Name4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine
PubChem CID164568571
Molecular FormulaC21H29F2N5O2
Molecular Weight421.49 g/mol
Exact Mass421.23
IUPAC Name4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine
SMILESCOc1cc(CN(C)C)ccc1NN1CCN(c2ccc(N)c(OC(F)F)c2)CC1
InChIInChI=1S/C21H29F2N5O2/c1-26(2)14-15-4-7-18(20(12-15)29-3)25-28-10-8-27(9-11-28)16-5-6-17(24)19(13-16)30-21(22)23/h4-7,12-13,21,25H,8-11,14,24H2,1-3H3
InChIKeyWLXMUAVJYWUAOP-UHFFFAOYSA-N
XLogP3.09
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyclopropylpiperazin-1-yl)-2-(difluoromethoxy)aniline
CID 67325963
2-(difluoromethoxy)-4-(4-ethyl-4-methylpiperidin-1-yl)aniline
CID 165489475
2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline
CID 162611129
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine
CID 57416153
N'-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine;trihydrochloride
CID 142768667
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline
CID 88571838
2-(difluoromethoxy)-4-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)aniline
CID 164568540
2-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 89069998
4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
CID 57416121
[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]hydrazine
CID 91547885
(3S)-1-(4-amino-3-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 89285568

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine?
The IUPAC name of 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine (CID 164568571) is 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine.
What is the SMILES notation for 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine?
The canonical SMILES for 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine is COc1cc(CN(C)C)ccc1NN1CCN(c2ccc(N)c(OC(F)F)c2)CC1.
What is the InChIKey of 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine?
The InChIKey is WLXMUAVJYWUAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O2/c1-26(2)14-15-4-7-18(20(12-15)29-3)25-28-10-8-27(9-11-28)16-5-6-17(24)19(13-16)30-21(22)23/h4-7,12-13,21,25H,8-11,14,24H2,1-3H3.
What are the key properties of 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine?
4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine has a molecular weight of 421.49 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(difluoromethoxy)phenyl]-N-[4-[(dimethylamino)methyl]-2-methoxyphenyl]piperazin-1-amine is sourced from PubChem (CID 164568571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).