N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide

C22H28F3N5O — CID 143563762

IUPACN,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide
SMILESCN(N)/C(=N\N)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N5O/c1-30(27)20(29-26)17-11-16(12-19(13-17)22(23,24)25)14-31-15-21(7-9-28-10-8-21)18-5-3-2-4-6-18/h2-6,11-13,28H,7-10,14-15,26-27H2,1H3/b29-20-
InChIKeyBJOOUWHMIVBKOJ-BRPDVVIDSA-N
MW435.49 g/mol
LogP2.97
Rot. Bonds6

About N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide

N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 143563762) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID143563762
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC NameN,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide
SMILESCN(N)/C(=N\N)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N5O/c1-30(27)20(29-26)17-11-16(12-19(13-17)22(23,24)25)14-31-15-21(7-9-28-10-8-21)18-5-3-2-4-6-18/h2-6,11-13,28H,7-10,14-15,26-27H2,1H3/b29-20-
InChIKeyBJOOUWHMIVBKOJ-BRPDVVIDSA-N
XLogP2.97
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)aniline
CID 143563799
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
CID 11654898
[3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]phenyl]methanol
CID 24784708
4-[[3-(2,6-difluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783931
4-[[3-(3,5-dibromophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24784705
4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 24785977
4-[[3-[4-(4-methylsulfanylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783165
4-[[3-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 143563810
2-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 58993510
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
4-[[3-(4-methoxy-2,5-dimethylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24784706
4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 58993611

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide (CID 143563762) is N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide is CN(N)/C(=N\N)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is BJOOUWHMIVBKOJ-BRPDVVIDSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-30(27)20(29-26)17-11-16(12-19(13-17)22(23,24)25)14-31-15-21(7-9-28-10-8-21)18-5-3-2-4-6-18/h2-6,11-13,28H,7-10,14-15,26-27H2,1H3/b29-20-.
What are the key properties of N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide?
N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 435.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-methyl-3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 143563762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).