N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine

C21H31N3OS — CID 146309029

IUPACN-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccccc1CCN1CCN(C)CC1)c1cccs1
InChIInChI=1S/C21H31N3OS/c1-22-11-9-20(21-8-5-17-26-21)25-19-7-4-3-6-18(19)10-12-24-15-13-23(2)14-16-24/h3-8,17,20,22H,9-16H2,1-2H3
InChIKeyIECVHAVQEWWCFJ-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.27
Rot. Bonds9

About N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine

N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine (PubChem CID 146309029) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
PubChem CID146309029
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC NameN-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1ccccc1CCN1CCN(C)CC1)c1cccs1
InChIInChI=1S/C21H31N3OS/c1-22-11-9-20(21-8-5-17-26-21)25-19-7-4-3-6-18(19)10-12-24-15-13-23(2)14-16-24/h3-8,17,20,22H,9-16H2,1-2H3
InChIKeyIECVHAVQEWWCFJ-UHFFFAOYSA-N
XLogP3.27
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527680
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 139518653
3-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 146308662
[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol
CID 146308829
(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;molecular hydrogen
CID 153344588
N-methyl-3-[2-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146308767
(3R)-N-methyl-3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)-3-thiophen-2-ylpropan-1-amine
CID 146387264
N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527677
3-[2-(3-chloro-1-thiophen-2-ylpropoxy)phenyl]-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 146309025
3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 138560331
(3R)-N-methyl-3-[3-(1-methylpiperidin-4-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 137371830

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine (CID 146309029) is N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1ccccc1CCN1CCN(C)CC1)c1cccs1.
What is the InChIKey of N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
The InChIKey is IECVHAVQEWWCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3OS/c1-22-11-9-20(21-8-5-17-26-21)25-19-7-4-3-6-18(19)10-12-24-15-13-23(2)14-16-24/h3-8,17,20,22H,9-16H2,1-2H3.
What are the key properties of N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine?
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine has a molecular weight of 373.57 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 146309029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).