4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide

C28H32N4O3 — CID 42480056

IUPAC4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc(N2CCC(NCC[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C28H32N4O3/c33-28(31-19-21-4-3-14-29-18-21)22-7-9-24(10-8-22)32-16-12-23(13-17-32)30-15-11-25-20-34-26-5-1-2-6-27(26)35-25/h1-10,14,18,23,25,30H,11-13,15-17,19-20H2,(H,31,33)/t25-/m1/s1
InChIKeyOPAFYLFNIVEFLJ-RUZDIDTESA-N
MW472.59 g/mol
LogP3.80
Rot. Bonds8

About 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide

4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 42480056) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID42480056
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc(N2CCC(NCC[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C28H32N4O3/c33-28(31-19-21-4-3-14-29-18-21)22-7-9-24(10-8-22)32-16-12-23(13-17-32)30-15-11-25-20-34-26-5-1-2-6-27(26)35-25/h1-10,14,18,23,25,30H,11-13,15-17,19-20H2,(H,31,33)/t25-/m1/s1
InChIKeyOPAFYLFNIVEFLJ-RUZDIDTESA-N
XLogP3.80
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide
CID 26328924
4-[4-[2-(cyclohexen-1-yl)ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 26402975
4-[4-(3-indazol-1-ylpropylamino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42169432
4-[4-(2-imidazo[2,1-b][1,3]thiazol-6-ylethylamino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42276196
(2S)-1-[1-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 118754298
3,4-dihydro-1H-isoquinolin-2-yl-[4-[4-(pyridin-3-ylmethylamino)piperidin-1-yl]phenyl]methanone
CID 42432452
2-[4-[(4-methylbenzoyl)amino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 24719002
2-[4-[(4-methoxybenzoyl)amino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 46037601
2-[4-(cyclopropanecarbonylamino)piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 24719003
N-[(4-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide
CID 94249234
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157937
N-(pyridin-3-ylmethyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044237

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 42480056) is 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1ccc(N2CCC(NCC[C@@H]3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is OPAFYLFNIVEFLJ-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N4O3/c33-28(31-19-21-4-3-14-29-18-21)22-7-9-24(10-8-22)32-16-12-23(13-17-32)30-15-11-25-20-34-26-5-1-2-6-27(26)35-25/h1-10,14,18,23,25,30H,11-13,15-17,19-20H2,(H,31,33)/t25-/m1/s1.
What are the key properties of 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide?
4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 472.59 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 42480056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).