N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide

C28H34N4O — CID 134099549

IUPACN'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide
SMILESCOc1ccc(-c2ccccc2)cc1N/C(=N/Cc1ccc(CN)cc1)N1CCCCC1C
InChIInChI=1S/C28H34N4O/c1-21-8-6-7-17-32(21)28(30-20-23-13-11-22(19-29)12-14-23)31-26-18-25(15-16-27(26)33-2)24-9-4-3-5-10-24/h3-5,9-16,18,21H,6-8,17,19-20,29H2,1-2H3,(H,30,31)
InChIKeyCGPURQLLLAVWDR-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.66
Rot. Bonds6

About N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide

N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide (PubChem CID 134099549) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide
PubChem CID134099549
Molecular FormulaC28H34N4O
Molecular Weight442.61 g/mol
Exact Mass442.27
IUPAC NameN'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide
SMILESCOc1ccc(-c2ccccc2)cc1N/C(=N/Cc1ccc(CN)cc1)N1CCCCC1C
InChIInChI=1S/C28H34N4O/c1-21-8-6-7-17-32(21)28(30-20-23-13-11-22(19-29)12-14-23)31-26-18-25(15-16-27(26)33-2)24-9-4-3-5-10-24/h3-5,9-16,18,21H,6-8,17,19-20,29H2,1-2H3,(H,30,31)
InChIKeyCGPURQLLLAVWDR-UHFFFAOYSA-N
XLogP5.66
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2-methoxy-5-phenylphenyl)-2-methylpyrrolidine-1-carboxamide
CID 125162998
1-(2-methoxyphenyl)-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047098
2-methyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 23823514
N-[5-[[[ethylamino(pyrrolidin-1-yl)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 110956087
N'-(3-ethoxypropyl)-N-(2-hydroxyphenyl)-2-methylpiperidine-1-carboximidamide
CID 134091636
2-benzyl-1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 110953802
tert-butyl 1-[(2-methoxy-5-phenylphenyl)carbamothioyl]pyrrolidine-2-carboxylate
CID 5172975
N-(2,5-dimethoxyphenyl)-2-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 36897882
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056792
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
[2-methoxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341173
(2S)-N-(3,4-dimethoxyphenyl)-2-methylpiperidine-1-carboxamide
CID 1474768

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide (CID 134099549) is N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide is COc1ccc(-c2ccccc2)cc1N/C(=N/Cc1ccc(CN)cc1)N1CCCCC1C.
What is the InChIKey of N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide?
The InChIKey is CGPURQLLLAVWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-21-8-6-7-17-32(21)28(30-20-23-13-11-22(19-29)12-14-23)31-26-18-25(15-16-27(26)33-2)24-9-4-3-5-10-24/h3-5,9-16,18,21H,6-8,17,19-20,29H2,1-2H3,(H,30,31).
What are the key properties of N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide?
N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide has a molecular weight of 442.61 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxy-5-phenylphenyl)-2-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 134099549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).