4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C27H33N3O3 — CID 154873684

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(NCCc1ccc(N2CCCCC2)cc1)N1CC=C(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H33N3O3/c31-27(28-13-10-21-4-7-24(8-5-21)29-14-2-1-3-15-29)30-16-11-22(12-17-30)23-6-9-25-26(20-23)33-19-18-32-25/h4-9,11,20H,1-3,10,12-19H2,(H,28,31)
InChIKeyBHSRMKCXOMAENK-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.49
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 154873684) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID154873684
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESO=C(NCCc1ccc(N2CCCCC2)cc1)N1CC=C(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C27H33N3O3/c31-27(28-13-10-21-4-7-24(8-5-21)29-14-2-1-3-15-29)30-16-11-22(12-17-30)23-6-9-25-26(20-23)33-19-18-32-25/h4-9,11,20H,1-3,10,12-19H2,(H,28,31)
InChIKeyBHSRMKCXOMAENK-UHFFFAOYSA-N
XLogP4.49
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 67306630
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylcyclobutyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 127726775
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912
N-[2-(1,3-benzodioxol-5-yl)ethyl]morpholine-4-carboxamide
CID 34673472
4-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109221
4-(1,3-benzodioxol-5-yl)-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113108917
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
CID 16889356
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113104871
N-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 113103928
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
CID 128783827
N-[3-(4-pyrrolidin-1-ylphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 16890918

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 154873684) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is O=C(NCCc1ccc(N2CCCCC2)cc1)N1CC=C(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is BHSRMKCXOMAENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c31-27(28-13-10-21-4-7-24(8-5-21)29-14-2-1-3-15-29)30-16-11-22(12-17-30)23-6-9-25-26(20-23)33-19-18-32-25/h4-9,11,20H,1-3,10,12-19H2,(H,28,31).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-piperidin-1-ylphenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 154873684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).