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

C22H29N3O4 — CID 168989868

IUPACN-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
SMILESCC(C)N1C=CCC(C(=O)NC(C)N(C)C(C)C(=O)c2ccc3c(c2)OCO3)=C1
InChIInChI=1S/C22H29N3O4/c1-14(2)25-10-6-7-18(12-25)22(27)23-16(4)24(5)15(3)21(26)17-8-9-19-20(11-17)29-13-28-19/h6,8-12,14-16H,7,13H2,1-5H3,(H,23,27)
InChIKeyNSTITGUCSJBZPG-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.89
Rot. Bonds7

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

N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide (PubChem CID 168989868) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
PubChem CID168989868
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
SMILESCC(C)N1C=CCC(C(=O)NC(C)N(C)C(C)C(=O)c2ccc3c(c2)OCO3)=C1
InChIInChI=1S/C22H29N3O4/c1-14(2)25-10-6-7-18(12-25)22(27)23-16(4)24(5)15(3)21(26)17-8-9-19-20(11-17)29-13-28-19/h6,8-12,14-16H,7,13H2,1-5H3,(H,23,27)
InChIKeyNSTITGUCSJBZPG-UHFFFAOYSA-N
XLogP2.89
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
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]amino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 168990020
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide
CID 166468415
N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]methyl]-1-methyl-4H-pyridine-3-carboxamide
CID 170027131
N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168989725
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168989738
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethyl-4H-pyridine-3-carboxamide
CID 168990125
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
CID 177118480
1-(1,3-benzodioxol-5-yl)-2-[[hydroxy-(1-propyl-4H-pyridin-3-yl)methyl]-methylamino]propan-1-one
CID 170024911
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-1-butyl-N-methyl-4H-pyridine-3-carboxamide
CID 168989940
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide
CID 168989796
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-3-(1,1-dioxothietan-3-yl)oxypropanamide
CID 168989974
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N,1-dimethylazetidine-3-carboxamide;propane
CID 168989795

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]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]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide (CID 168989868) is N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]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]-methylamino]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]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide is CC(C)N1C=CCC(C(=O)NC(C)N(C)C(C)C(=O)c2ccc3c(c2)OCO3)=C1.
What is the InChIKey of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
The InChIKey is NSTITGUCSJBZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(2)25-10-6-7-18(12-25)22(27)23-16(4)24(5)15(3)21(26)17-8-9-19-20(11-17)29-13-28-19/h6,8-12,14-16H,7,13H2,1-5H3,(H,23,27).
What are the key properties of N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide?
N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 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]-methylamino]ethyl]-1-propan-2-yl-4H-pyridine-3-carboxamide is sourced from PubChem (CID 168989868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).