N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine

C19H24FN3OS — CID 121429613

IUPACN-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine
SMILESCN(CCOC(c1cccs1)c1ccnn1C)CC1C=CC(F)=CC1
InChIInChI=1S/C19H24FN3OS/c1-22(14-15-5-7-16(20)8-6-15)11-12-24-19(18-4-3-13-25-18)17-9-10-21-23(17)2/h3-5,7-10,13,15,19H,6,11-12,14H2,1-2H3
InChIKeyMLNLNYHDQXXHOG-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.95
Rot. Bonds8

About N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine

N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine (PubChem CID 121429613) has the molecular formula C19H24FN3OS and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine.

Molecular Properties

Compound NameN-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine
PubChem CID121429613
Molecular FormulaC19H24FN3OS
Molecular Weight361.49 g/mol
Exact Mass361.16
IUPAC NameN-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine
SMILESCN(CCOC(c1cccs1)c1ccnn1C)CC1C=CC(F)=CC1
InChIInChI=1S/C19H24FN3OS/c1-22(14-15-5-7-16(20)8-6-15)11-12-24-19(18-4-3-13-25-18)17-9-10-21-23(17)2/h3-5,7-10,13,15,19H,6,11-12,14H2,1-2H3
InChIKeyMLNLNYHDQXXHOG-UHFFFAOYSA-N
XLogP3.95
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine?
The IUPAC name of N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine (CID 121429613) is N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine.
What is the SMILES notation for N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine?
The canonical SMILES for N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine is CN(CCOC(c1cccs1)c1ccnn1C)CC1C=CC(F)=CC1.
What is the InChIKey of N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine?
The InChIKey is MLNLNYHDQXXHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3OS/c1-22(14-15-5-7-16(20)8-6-15)11-12-24-19(18-4-3-13-25-18)17-9-10-21-23(17)2/h3-5,7-10,13,15,19H,6,11-12,14H2,1-2H3.
What are the key properties of N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine?
N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine has a molecular weight of 361.49 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-thiophen-2-ylmethoxy]ethanamine is sourced from PubChem (CID 121429613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).