4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride

C20H29Cl2N3O3 — CID 120922768

IUPAC4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCC1CCCCN1C(=O)c1ccc(NC(=O)C2(CN)CCOCC2)cc1Cl.Cl
InChIInChI=1S/C20H28ClN3O3.ClH/c1-14-4-2-3-9-24(14)18(25)16-6-5-15(12-17(16)21)23-19(26)20(13-22)7-10-27-11-8-20;/h5-6,12,14H,2-4,7-11,13,22H2,1H3,(H,23,26);1H
InChIKeyOYQVNSJEJRIFQJ-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.47
Rot. Bonds4

About 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride

4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride (PubChem CID 120922768) has the molecular formula C20H29Cl2N3O3 and a molecular weight of 430.38 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride
PubChem CID120922768
Molecular FormulaC20H29Cl2N3O3
Molecular Weight430.38 g/mol
Exact Mass429.16
IUPAC Name4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride
SMILESCC1CCCCN1C(=O)c1ccc(NC(=O)C2(CN)CCOCC2)cc1Cl.Cl
InChIInChI=1S/C20H28ClN3O3.ClH/c1-14-4-2-3-9-24(14)18(25)16-6-5-15(12-17(16)21)23-19(26)20(13-22)7-10-27-11-8-20;/h5-6,12,14H,2-4,7-11,13,22H2,1H3,(H,23,26);1H
InChIKeyOYQVNSJEJRIFQJ-UHFFFAOYSA-N
XLogP3.47
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(aminomethyl)oxane-4-carbonyl]amino]-2-chlorobenzoic acid
CID 115439486
4-(aminomethyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120938863
4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119283706
4-(aminomethyl)-N-[3-chloro-4-(methylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926896
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786482
N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide
CID 128546568
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119713023
4-(aminomethyl)-N-(3-carbamoyl-4-chlorophenyl)oxane-4-carboxamide;hydrochloride
CID 120922590
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119713029
N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]morpholine-3-carboxamide
CID 119713018
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119949566
4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133661

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride (CID 120922768) is 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride is CC1CCCCN1C(=O)c1ccc(NC(=O)C2(CN)CCOCC2)cc1Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride?
The InChIKey is OYQVNSJEJRIFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O3.ClH/c1-14-4-2-3-9-24(14)18(25)16-6-5-15(12-17(16)21)23-19(26)20(13-22)7-10-27-11-8-20;/h5-6,12,14H,2-4,7-11,13,22H2,1H3,(H,23,26);1H.
What are the key properties of 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride?
4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride has a molecular weight of 430.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120922768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).