2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride

C21H28Cl2N4O2 — CID 119947295

IUPAC2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride
SMILESCN1CCCC(N(C)C(=O)c2ccc(NC(=O)c3ccccc3N)cc2)C1.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-24-13-5-6-17(14-24)25(2)21(27)15-9-11-16(12-10-15)23-20(26)18-7-3-4-8-19(18)22;;/h3-4,7-12,17H,5-6,13-14,22H2,1-2H3,(H,23,26);2*1H
InChIKeyKESPXBXROIVAFK-UHFFFAOYSA-N
MW439.39 g/mol
LogP3.53
Rot. Bonds4

About 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride

2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride (PubChem CID 119947295) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride
PubChem CID119947295
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC Name2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride
SMILESCN1CCCC(N(C)C(=O)c2ccc(NC(=O)c3ccccc3N)cc2)C1.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-24-13-5-6-17(14-24)25(2)21(27)15-9-11-16(12-10-15)23-20(26)18-7-3-4-8-19(18)22;;/h3-4,7-12,17H,5-6,13-14,22H2,1-2H3,(H,23,26);2*1H
InChIKeyKESPXBXROIVAFK-UHFFFAOYSA-N
XLogP3.53
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-2-aminopropanoyl]amino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 119890915
N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 166206428
4-[(1-aminocyclopentanecarbonyl)amino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide;dihydrochloride
CID 119890910
4-[(1-aminocyclopropanecarbonyl)amino]-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 119890887
N-[4-[methyl-[(3S)-1-methylpiperidin-3-yl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide
CID 95776471
4-(2-chloropropanoylamino)-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 146086120
4-(3-aminobutanoylamino)-N-methyl-N-(1-methylpiperidin-3-yl)benzamide
CID 119890933
2-amino-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 119946776
2-amino-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]benzamide;dihydrochloride
CID 119946678
2-amino-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119946472
4-amino-N-methyl-N-(1-methylpiperidin-3-yl)-3-nitrobenzamide
CID 62540889
2-amino-N-methyl-N-(1-phenylpiperidin-3-yl)benzamide
CID 119947279

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride?
The IUPAC name of 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride (CID 119947295) is 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride is CN1CCCC(N(C)C(=O)c2ccc(NC(=O)c3ccccc3N)cc2)C1.Cl.Cl.
What is the InChIKey of 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride?
The InChIKey is KESPXBXROIVAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.2ClH/c1-24-13-5-6-17(14-24)25(2)21(27)15-9-11-16(12-10-15)23-20(26)18-7-3-4-8-19(18)22;;/h3-4,7-12,17H,5-6,13-14,22H2,1-2H3,(H,23,26);2*1H.
What are the key properties of 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride?
2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride has a molecular weight of 439.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[methyl-(1-methylpiperidin-3-yl)carbamoyl]phenyl]benzamide;dihydrochloride is sourced from PubChem (CID 119947295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).