N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride

C20H31Cl2N3O2 — CID 119399019

IUPACN-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cc(NC(=O)CC(C)(C)C)ccc2Cl)C1.Cl
InChIInChI=1S/C20H30ClN3O2.ClH/c1-20(2,3)11-18(25)23-15-7-8-17(21)16(10-15)19(26)24-9-5-6-14(13-24)12-22-4;/h7-8,10,14,22H,5-6,9,11-13H2,1-4H3,(H,23,25);1H
InChIKeyFAAYWDSKRYPLOY-UHFFFAOYSA-N
MW416.39 g/mol
LogP4.21
Rot. Bonds5

About N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride

N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride (PubChem CID 119399019) has the molecular formula C20H31Cl2N3O2 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
PubChem CID119399019
Molecular FormulaC20H31Cl2N3O2
Molecular Weight416.39 g/mol
Exact Mass415.18
IUPAC NameN-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cc(NC(=O)CC(C)(C)C)ccc2Cl)C1.Cl
InChIInChI=1S/C20H30ClN3O2.ClH/c1-20(2,3)11-18(25)23-15-7-8-17(21)16(10-15)19(26)24-9-5-6-14(13-24)12-22-4;/h7-8,10,14,22H,5-6,9,11-13H2,1-4H3,(H,23,25);1H
InChIKeyFAAYWDSKRYPLOY-UHFFFAOYSA-N
XLogP4.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119547071
N-[3-(3-aminopiperidine-1-carbonyl)-4-chlorophenyl]-3,3-dimethylbutanamide
CID 119381901
N-[4-chloro-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119652265
N-[3-[3-(1-aminoethyl)piperidine-1-carbonyl]-4-chlorophenyl]-3,3-dimethylbutanamide
CID 119596885
2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 120515452
N-[4-fluoro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]acetamide;hydrochloride
CID 119395231
N-[4-fluoro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]acetamide
CID 119395232
(2-chloro-4-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205270
(4-chloro-2-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395341
1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea
CID 119543639
(2,3-dichlorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204735
(4-chloro-2-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204723

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The IUPAC name of N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride (CID 119399019) is N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride.
What is the SMILES notation for N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The canonical SMILES for N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride is CNCC1CCCN(C(=O)c2cc(NC(=O)CC(C)(C)C)ccc2Cl)C1.Cl.
What is the InChIKey of N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
The InChIKey is FAAYWDSKRYPLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2.ClH/c1-20(2,3)11-18(25)23-15-7-8-17(21)16(10-15)19(26)24-9-5-6-14(13-24)12-22-4;/h7-8,10,14,22H,5-6,9,11-13H2,1-4H3,(H,23,25);1H.
What are the key properties of N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride?
N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride has a molecular weight of 416.39 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride is sourced from PubChem (CID 119399019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).