4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride

C20H33Cl2N3O2 — CID 120938863

IUPAC4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCC1CCCCN1Cc1ccc(NC(=O)C2(CN)CCOCC2)cc1.Cl.Cl
InChIInChI=1S/C20H31N3O2.2ClH/c1-16-4-2-3-11-23(16)14-17-5-7-18(8-6-17)22-19(24)20(15-21)9-12-25-13-10-20;;/h5-8,16H,2-4,9-15,21H2,1H3,(H,22,24);2*1H
InChIKeyUXQWSNOAGRADJB-UHFFFAOYSA-N
MW418.41 g/mol
LogP3.60
Rot. Bonds5

About 4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride (PubChem CID 120938863) has the molecular formula C20H33Cl2N3O2 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
PubChem CID120938863
Molecular FormulaC20H33Cl2N3O2
Molecular Weight418.41 g/mol
Exact Mass417.19
IUPAC Name4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
SMILESCC1CCCCN1Cc1ccc(NC(=O)C2(CN)CCOCC2)cc1.Cl.Cl
InChIInChI=1S/C20H31N3O2.2ClH/c1-16-4-2-3-11-23(16)14-17-5-7-18(8-6-17)22-19(24)20(15-21)9-12-25-13-10-20;;/h5-8,16H,2-4,9-15,21H2,1H3,(H,22,24);2*1H
InChIKeyUXQWSNOAGRADJB-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120938867
4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922768
4-amino-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]butanamide;dihydrochloride
CID 119844974
4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939965
4-(aminomethyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]oxane-4-carboxamide
CID 120939966
4-(aminomethyl)-N-(4-cyclopentyloxyphenyl)oxane-4-carboxamide;hydrochloride
CID 120923003
4-(aminomethyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]oxane-4-carboxamide
CID 120939231
2-methyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 47288928
1-[[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 120939593
4-(aminomethyl)-N-(4-iodophenyl)oxane-4-carboxamide
CID 113310082
(2S)-2-amino-3,3-dimethyl-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]butanamide
CID 119844945
2-amino-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]benzamide;dihydrochloride
CID 119946474

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride (CID 120938863) is 4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride is CC1CCCCN1Cc1ccc(NC(=O)C2(CN)CCOCC2)cc1.Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
The InChIKey is UXQWSNOAGRADJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.2ClH/c1-16-4-2-3-11-23(16)14-17-5-7-18(8-6-17)22-19(24)20(15-21)9-12-25-13-10-20;;/h5-8,16H,2-4,9-15,21H2,1H3,(H,22,24);2*1H.
What are the key properties of 4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride has a molecular weight of 418.41 g/mol, XLogP of 3.60, 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-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120938863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).