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4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride

C20H33Cl2N3O2 — CID 120938867

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCC1CCCN(Cc2ccc(NC(=O)C3(CN)CCOCC3)cc2)C1.Cl.Cl
InChIInChI=1S/C20H31N3O2.2ClH/c1-16-3-2-10-23(13-16)14-17-4-6-18(7-5-17)22-19(24)20(15-21)8-11-25-12-9-20;;/h4-7,16H,2-3,8-15,21H2,1H3,(H,22,24);2*1H
InChIKeyHFAIPALWBACSGB-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.46
Rot. Bonds5

About 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120938867) has the molecular formula C20H33Cl2N3O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120938867
Molecular FormulaC20H33Cl2N3O2
Molecular Weight418.41 g/mol
Exact Mass417.19
IUPAC Name4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCC1CCCN(Cc2ccc(NC(=O)C3(CN)CCOCC3)cc2)C1.Cl.Cl
InChIInChI=1S/C20H31N3O2.2ClH/c1-16-3-2-10-23(13-16)14-17-4-6-18(7-5-17)22-19(24)20(15-21)8-11-25-12-9-20;;/h4-7,16H,2-3,8-15,21H2,1H3,(H,22,24);2*1H
InChIKeyHFAIPALWBACSGB-UHFFFAOYSA-N
XLogP3.46
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride (CID 120938867) is 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride is CC1CCCN(Cc2ccc(NC(=O)C3(CN)CCOCC3)cc2)C1.Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is HFAIPALWBACSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.2ClH/c1-16-3-2-10-23(13-16)14-17-4-6-18(7-5-17)22-19(24)20(15-21)8-11-25-12-9-20;;/h4-7,16H,2-3,8-15,21H2,1H3,(H,22,24);2*1H.
What are the key properties of 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 418.41 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120938867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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