N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride

C21H28Cl2N4O3 — CID 120645145

IUPACN-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
SMILESCOCC1(C(=O)NCc2cccc(NC(=O)c3ccncc3)c2)CCNCC1.Cl.Cl
InChIInChI=1S/C21H26N4O3.2ClH/c1-28-15-21(7-11-23-12-8-21)20(27)24-14-16-3-2-4-18(13-16)25-19(26)17-5-9-22-10-6-17;;/h2-6,9-10,13,23H,7-8,11-12,14-15H2,1H3,(H,24,27)(H,25,26);2*1H
InChIKeyAQMCPRLDRURHRQ-UHFFFAOYSA-N
MW455.39 g/mol
LogP2.81
Rot. Bonds7

About N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride

N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride (PubChem CID 120645145) has the molecular formula C21H28Cl2N4O3 and a molecular weight of 455.39 g/mol. Its IUPAC name is N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
PubChem CID120645145
Molecular FormulaC21H28Cl2N4O3
Molecular Weight455.39 g/mol
Exact Mass454.15
IUPAC NameN-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
SMILESCOCC1(C(=O)NCc2cccc(NC(=O)c3ccncc3)c2)CCNCC1.Cl.Cl
InChIInChI=1S/C21H26N4O3.2ClH/c1-28-15-21(7-11-23-12-8-21)20(27)24-14-16-3-2-4-18(13-16)25-19(26)17-5-9-22-10-6-17;;/h2-6,9-10,13,23H,7-8,11-12,14-15H2,1H3,(H,24,27)(H,25,26);2*1H
InChIKeyAQMCPRLDRURHRQ-UHFFFAOYSA-N
XLogP2.81
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120616012
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;dihydrochloride
CID 120641219
N-[[4-(ethylcarbamoyl)phenyl]methyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120621041
N-[(3-ethoxyphenyl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120621206
4-(methoxymethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 120617133
4-(methoxymethyl)-N-[[3-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 120645298
1-[2-oxo-2-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]ethyl]cyclobutane-1-carboxylic acid
CID 120549546
4-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120621722
N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
CID 119861037
N-[3-(ethoxymethyl)phenyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120630241
4-(methoxymethyl)-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 120641782
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride (CID 120645145) is N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride is COCC1(C(=O)NCc2cccc(NC(=O)c3ccncc3)c2)CCNCC1.Cl.Cl.
What is the InChIKey of N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
The InChIKey is AQMCPRLDRURHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3.2ClH/c1-28-15-21(7-11-23-12-8-21)20(27)24-14-16-3-2-4-18(13-16)25-19(26)17-5-9-22-10-6-17;;/h2-6,9-10,13,23H,7-8,11-12,14-15H2,1H3,(H,24,27)(H,25,26);2*1H.
What are the key properties of N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride has a molecular weight of 455.39 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[4-(methoxymethyl)piperidine-4-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120645145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).