N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide

C21H27N3O4 — CID 168990020

IUPACN-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
SMILESCC(NC(=O)C1=CN(C(C)C)C=CC1)NC(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O4/c1-13(2)24-9-5-6-17(11-24)21(26)23-15(4)22-14(3)20(25)16-7-8-18-19(10-16)28-12-27-18/h5,7-11,13-15,22H,6,12H2,1-4H3,(H,23,26)
InChIKeyAFODTLMQEGPSBO-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.55
Rot. Bonds7

About N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide

N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide (PubChem CID 168990020) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
PubChem CID168990020
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
SMILESCC(NC(=O)C1=CN(C(C)C)C=CC1)NC(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H27N3O4/c1-13(2)24-9-5-6-17(11-24)21(26)23-15(4)22-14(3)20(25)16-7-8-18-19(10-16)28-12-27-18/h5,7-11,13-15,22H,6,12H2,1-4H3,(H,23,26)
InChIKeyAFODTLMQEGPSBO-UHFFFAOYSA-N
XLogP2.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 168989868
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 166468415
CID 174080879
CID 174080879
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-3-methylpentanamide
CID 168990094
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-1-methyl-4H-pyridine-3-carboxamide
CID 170027131
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168989725
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168990125
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168989738
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]-1,4-dihydropyridine-3-carboxamide
CID 168989861
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
CID 167488987

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
The IUPAC name of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide (CID 168990020) is N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
The canonical SMILES for N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide is CC(NC(=O)C1=CN(C(C)C)C=CC1)NC(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
The InChIKey is AFODTLMQEGPSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(2)24-9-5-6-17(11-24)21(26)23-15(4)22-14(3)20(25)16-7-8-18-19(10-16)28-12-27-18/h5,7-11,13-15,22H,6,12H2,1-4H3,(H,23,26).
What are the key properties of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide is sourced from PubChem (CID 168990020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).