N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride

C20H26Cl2N4O3 — CID 120798865

IUPACN-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)NCc1cccc(NC(=O)c2ccncc2)c1)C1CCOCC1
InChIInChI=1S/C20H24N4O3.2ClH/c21-18(15-6-10-27-11-7-15)20(26)23-13-14-2-1-3-17(12-14)24-19(25)16-4-8-22-9-5-16;;/h1-5,8-9,12,15,18H,6-7,10-11,13,21H2,(H,23,26)(H,24,25);2*1H
InChIKeyMKNXQXJFEGDDFZ-UHFFFAOYSA-N
MW441.36 g/mol
LogP2.55
Rot. Bonds6

About N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride

N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride (PubChem CID 120798865) has the molecular formula C20H26Cl2N4O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
PubChem CID120798865
Molecular FormulaC20H26Cl2N4O3
Molecular Weight441.36 g/mol
Exact Mass440.14
IUPAC NameN-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(C(=O)NCc1cccc(NC(=O)c2ccncc2)c1)C1CCOCC1
InChIInChI=1S/C20H24N4O3.2ClH/c21-18(15-6-10-27-11-7-15)20(26)23-13-14-2-1-3-17(12-14)24-19(25)16-4-8-22-9-5-16;;/h1-5,8-9,12,15,18H,6-7,10-11,13,21H2,(H,23,26)(H,24,25);2*1H
InChIKeyMKNXQXJFEGDDFZ-UHFFFAOYSA-N
XLogP2.55
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-(oxan-4-yl)-N-[3-(pyridin-4-ylmethylcarbamoylamino)phenyl]acetamide;dihydrochloride
CID 120799757
N-[4-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-3-carboxamide;dihydrochloride
CID 120799443
2-amino-N-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120785705
2-amino-N-(3-ethylphenyl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120783163
2-amino-N-benzyl-2-(oxan-4-yl)acetamide
CID 120782611
2-amino-N-[[3-(dimethylamino)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120797734
N-[3-[(4-aminopentanoylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
CID 120564934
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411
2-amino-N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789949
N-[3-[(pyrrolidine-3-carbonylamino)methyl]phenyl]pyridine-4-carboxamide;dihydrochloride
CID 119861037
N-(3-acetamidophenyl)-2-amino-2-(oxan-4-yl)acetamide;hydrochloride
CID 120782773
methyl 2-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenoxy]acetate;hydrochloride
CID 120793431

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride (CID 120798865) is N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride is Cl.Cl.NC(C(=O)NCc1cccc(NC(=O)c2ccncc2)c1)C1CCOCC1.
What is the InChIKey of N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
The InChIKey is MKNXQXJFEGDDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.2ClH/c21-18(15-6-10-27-11-7-15)20(26)23-13-14-2-1-3-17(12-14)24-19(25)16-4-8-22-9-5-16;;/h1-5,8-9,12,15,18H,6-7,10-11,13,21H2,(H,23,26)(H,24,25);2*1H.
What are the key properties of N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride?
N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride has a molecular weight of 441.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-amino-2-(oxan-4-yl)acetyl]amino]methyl]phenyl]pyridine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120798865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).