[2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium

C21H26F2N3O+ — CID 142000841

IUPAC[2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium
SMILESCc1cccc(NC([NH3+])=O)c1CN1CCCC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H25F2N3O/c1-14-4-2-6-20(25-21(24)27)17(14)13-26-9-3-5-16(12-26)10-15-7-8-18(22)19(23)11-15/h2,4,6-8,11,16H,3,5,9-10,12-13H2,1H3,(H3,24,25,27)/p+1
InChIKeyCSASOOFBXQLMCA-UHFFFAOYSA-O
MW374.46 g/mol
LogP3.50
Rot. Bonds5

About [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium

[2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium (PubChem CID 142000841) has the molecular formula C21H26F2N3O+ and a molecular weight of 374.46 g/mol. Its IUPAC name is [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium.

Molecular Properties

Compound Name[2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium
PubChem CID142000841
Molecular FormulaC21H26F2N3O+
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name[2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium
SMILESCc1cccc(NC([NH3+])=O)c1CN1CCCC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H25F2N3O/c1-14-4-2-6-20(25-21(24)27)17(14)13-26-9-3-5-16(12-26)10-15-7-8-18(22)19(23)11-15/h2,4,6-8,11,16H,3,5,9-10,12-13H2,1H3,(H3,24,25,27)/p+1
InChIKeyCSASOOFBXQLMCA-UHFFFAOYSA-O
XLogP3.50
TPSA59.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[[3-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]-3-methylurea
CID 20714103
[2-[[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]urea
CID 142000870
5-[[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159138
N-[5-[[(3S)-3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 139491268
(3R)-1-[(4-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 93490949
2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-N-propan-2-ylacetamide
CID 95727386
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42310327
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 25379410
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]propanamide
CID 42395779
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium?
The IUPAC name of [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium (CID 142000841) is [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium.
What is the SMILES notation for [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium?
The canonical SMILES for [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium is Cc1cccc(NC([NH3+])=O)c1CN1CCCC(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium?
The InChIKey is CSASOOFBXQLMCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25F2N3O/c1-14-4-2-6-20(25-21(24)27)17(14)13-26-9-3-5-16(12-26)10-15-7-8-18(22)19(23)11-15/h2,4,6-8,11,16H,3,5,9-10,12-13H2,1H3,(H3,24,25,27)/p+1.
What are the key properties of [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium?
[2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium has a molecular weight of 374.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[(3,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-3-methylphenyl]carbamoylazanium is sourced from PubChem (CID 142000841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).