2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone

C20H31FN4O — CID 91831609

IUPAC2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
SMILESCN(CC(=O)N1CCCN(C)C2(CCNCC2)C1)Cc1ccccc1F
InChIInChI=1S/C20H31FN4O/c1-23(14-17-6-3-4-7-18(17)21)15-19(26)25-13-5-12-24(2)20(16-25)8-10-22-11-9-20/h3-4,6-7,22H,5,8-16H2,1-2H3
InChIKeySKDZMWNETUJQHP-UHFFFAOYSA-N
MW362.49 g/mol
LogP1.54
Rot. Bonds4

About 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone

2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone (PubChem CID 91831609) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
PubChem CID91831609
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
SMILESCN(CC(=O)N1CCCN(C)C2(CCNCC2)C1)Cc1ccccc1F
InChIInChI=1S/C20H31FN4O/c1-23(14-17-6-3-4-7-18(17)21)15-19(26)25-13-5-12-24(2)20(16-25)8-10-22-11-9-20/h3-4,6-7,22H,5,8-16H2,1-2H3
InChIKeySKDZMWNETUJQHP-UHFFFAOYSA-N
XLogP1.54
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
2-[(2-ethyl-6-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 120835994
2-[(2-fluorophenyl)methyl-methylamino]-1-[(3S,4S)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
CID 157012890
2-[(5-bromo-2-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61018400
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 4824777
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone
CID 99946553
(4-chloro-2-hydroxyphenyl)-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)methanone
CID 77089574
2-[(2-fluorophenyl)methyl-methylamino]-N-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]acetamide
CID 118766740
2-(2-fluorophenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 112534302
2-[(2-fluorophenyl)methyl-methylamino]-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
CID 91786226
2-[(2-bromo-5-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 61017528

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone?
The IUPAC name of 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone (CID 91831609) is 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone?
The canonical SMILES for 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone is CN(CC(=O)N1CCCN(C)C2(CCNCC2)C1)Cc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone?
The InChIKey is SKDZMWNETUJQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O/c1-23(14-17-6-3-4-7-18(17)21)15-19(26)25-13-5-12-24(2)20(16-25)8-10-22-11-9-20/h3-4,6-7,22H,5,8-16H2,1-2H3.
What are the key properties of 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone?
2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone has a molecular weight of 362.49 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl-methylamino]-1-(7-methyl-3,7,11-triazaspiro[5.6]dodecan-11-yl)ethanone is sourced from PubChem (CID 91831609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).