3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide

C21H30ClN3O3 — CID 42565360

IUPAC3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide
SMILESCC(C)=CC(=O)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1
InChIInChI=1S/C21H30ClN3O3/c1-15(2)13-20(26)25-10-7-17(8-11-25)28-19-6-5-16(14-18(19)22)21(27)23-9-12-24(3)4/h5-6,13-14,17H,7-12H2,1-4H3,(H,23,27)
InChIKeyFLRQXRYZAIQZFG-UHFFFAOYSA-N
MW407.94 g/mol
LogP2.97
Rot. Bonds7

About 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide

3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide (PubChem CID 42565360) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide
PubChem CID42565360
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC Name3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide
SMILESCC(C)=CC(=O)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1
InChIInChI=1S/C21H30ClN3O3/c1-15(2)13-20(26)25-10-7-17(8-11-25)28-19-6-5-16(14-18(19)22)21(27)23-9-12-24(3)4/h5-6,13-14,17H,7-12H2,1-4H3,(H,23,27)
InChIKeyFLRQXRYZAIQZFG-UHFFFAOYSA-N
XLogP2.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzamide
CID 72881505
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(2-methylbutanoyl)piperidin-4-yl]oxybenzamide
CID 45219247
3-chloro-4-[1-(cyclopentene-1-carbonyl)piperidin-4-yl]oxy-N-[2-(dimethylamino)ethyl]benzamide
CID 42557992
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(spiro[2.3]hexane-2-carbonyl)piperidin-4-yl]oxybenzamide
CID 45189249
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(thiolan-3-yl)piperidin-4-yl]oxybenzamide
CID 45213969
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(4,4,4-trifluorobutyl)piperidin-4-yl]oxybenzamide
CID 25372511
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3,3-dimethylcyclohexyl)piperidin-4-yl]oxybenzamide
CID 45193746
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(2R)-4-methylsulfanylbutan-2-yl]piperidin-4-yl]oxybenzamide
CID 25365647
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]oxybenzamide
CID 42199170
3-chloro-N-[2-(diethylamino)ethyl]-4-(1-methylsulfonylpiperidin-4-yl)oxybenzamide
CID 42462227
3-chloro-4-[1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 97286367
3-(1-cycloheptylpiperidin-4-yl)oxy-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 26408301

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide (CID 42565360) is 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide is CC(C)=CC(=O)N1CCC(Oc2ccc(C(=O)NCCN(C)C)cc2Cl)CC1.
What is the InChIKey of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide?
The InChIKey is FLRQXRYZAIQZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O3/c1-15(2)13-20(26)25-10-7-17(8-11-25)28-19-6-5-16(14-18(19)22)21(27)23-9-12-24(3)4/h5-6,13-14,17H,7-12H2,1-4H3,(H,23,27).
What are the key properties of 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide?
3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide has a molecular weight of 407.94 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(dimethylamino)ethyl]-4-[1-(3-methylbut-2-enoyl)piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 42565360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).