N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide

C21H29N3O3 — CID 38218916

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H29N3O3/c1-14(2)12-24-16(4)18(15(3)23-24)9-10-21(25)22-11-17-13-26-19-7-5-6-8-20(19)27-17/h5-8,14,17H,9-13H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeySKTQDCZRWPDJAB-KRWDZBQOSA-N
MW371.48 g/mol
LogP3.04
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide (PubChem CID 38218916) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
PubChem CID38218916
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H29N3O3/c1-14(2)12-24-16(4)18(15(3)23-24)9-10-21(25)22-11-17-13-26-19-7-5-6-8-20(19)27-17/h5-8,14,17H,9-13H2,1-4H3,(H,22,25)/t17-/m0/s1
InChIKeySKTQDCZRWPDJAB-KRWDZBQOSA-N
XLogP3.04
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532725
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylpropanamide
CID 31983220
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 38216380
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 9115826
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7560909
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30749875
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
CID 118770034
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 56910837
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide (CID 38218916) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide is Cc1nn(CC(C)C)c(C)c1CCC(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide?
The InChIKey is SKTQDCZRWPDJAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-14(2)12-24-16(4)18(15(3)23-24)9-10-21(25)22-11-17-13-26-19-7-5-6-8-20(19)27-17/h5-8,14,17H,9-13H2,1-4H3,(H,22,25)/t17-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide has a molecular weight of 371.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanamide is sourced from PubChem (CID 38218916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).