trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C20H28N2O4 — CID 52510059

IUPACtrans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NCCC(=O)NCC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O4/c1-13-10-15(13)19(24)21-7-6-18(23)22-12-20(2,3)14-4-5-16-17(11-14)26-9-8-25-16/h4-5,11,13,15H,6-10,12H2,1-3H3,(H,21,24)(H,22,23)/t13-,15-/m0/s1
InChIKeyHPAFXPSEIQRPCD-ZFWWWQNUSA-N
MW360.45 g/mol
LogP2.01
Rot. Bonds7

About trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 52510059) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID52510059
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametrans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NCCC(=O)NCC(C)(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H28N2O4/c1-13-10-15(13)19(24)21-7-6-18(23)22-12-20(2,3)14-4-5-16-17(11-14)26-9-8-25-16/h4-5,11,13,15H,6-10,12H2,1-3H3,(H,21,24)(H,22,23)/t13-,15-/m0/s1
InChIKeyHPAFXPSEIQRPCD-ZFWWWQNUSA-N
XLogP2.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 52510061
(2S,4S)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120628514
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]oxane-4-carboxamide
CID 113090626
N-[3-[[2-(2-fluorophenyl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 51103810
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261402
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119760103
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetic acid
CID 115218133
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 52510059) is trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)NCCC(=O)NCC(C)(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is HPAFXPSEIQRPCD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13-10-15(13)19(24)21-7-6-18(23)22-12-20(2,3)14-4-5-16-17(11-14)26-9-8-25-16/h4-5,11,13,15H,6-10,12H2,1-3H3,(H,21,24)(H,22,23)/t13-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 52510059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).