N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide

C22H25BrN4O4 — CID 55922689

IUPACN-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide
SMILESO=C(CN1CCC(C(=O)Nc2ccc(Br)cn2)CC1)NCC1COc2ccccc2O1
InChIInChI=1S/C22H25BrN4O4/c23-16-5-6-20(24-11-16)26-22(29)15-7-9-27(10-8-15)13-21(28)25-12-17-14-30-18-3-1-2-4-19(18)31-17/h1-6,11,15,17H,7-10,12-14H2,(H,25,28)(H,24,26,29)
InChIKeyMXZMDMMWYYVIFZ-UHFFFAOYSA-N
MW489.37 g/mol
LogP2.45
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide

N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 55922689) has the molecular formula C22H25BrN4O4 and a molecular weight of 489.37 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide
PubChem CID55922689
Molecular FormulaC22H25BrN4O4
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC NameN-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide
SMILESO=C(CN1CCC(C(=O)Nc2ccc(Br)cn2)CC1)NCC1COc2ccccc2O1
InChIInChI=1S/C22H25BrN4O4/c23-16-5-6-20(24-11-16)26-22(29)15-7-9-27(10-8-15)13-21(28)25-12-17-14-30-18-3-1-2-4-19(18)31-17/h1-6,11,15,17H,7-10,12-14H2,(H,25,28)(H,24,26,29)
InChIKeyMXZMDMMWYYVIFZ-UHFFFAOYSA-N
XLogP2.45
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-bromo-2-pyridinyl)-1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 60548150
N-(5-bromo-2-pyridinyl)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 60548387
N-(5-bromo-2-pyridinyl)-1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 55923201
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)acetamide
CID 95297981
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
N-(5-bromo-2-pyridinyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55816440
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]acetamide
CID 18136692
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 18103292
1-[(4-bromophenyl)methylsulfonyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine-4-carboxamide
CID 133250652
N-(5-bromo-2-pyridinyl)-1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55816727
1-[2-(benzylamino)-2-oxoethyl]-N-(5-bromo-2-pyridinyl)piperidine-3-carboxamide
CID 60523102

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide (CID 55922689) is N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide is O=C(CN1CCC(C(=O)Nc2ccc(Br)cn2)CC1)NCC1COc2ccccc2O1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is MXZMDMMWYYVIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O4/c23-16-5-6-20(24-11-16)26-22(29)15-7-9-27(10-8-15)13-21(28)25-12-17-14-30-18-3-1-2-4-19(18)31-17/h1-6,11,15,17H,7-10,12-14H2,(H,25,28)(H,24,26,29).
What are the key properties of N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide?
N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 489.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-1-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 55922689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).