(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide

C16H21N3O4 — CID 9053316

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)CC(=O)NC1CC1
InChIInChI=1S/C16H21N3O4/c1-10(19(2)8-15(20)17-11-3-4-11)16(21)18-12-5-6-13-14(7-12)23-9-22-13/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,17,20)(H,18,21)/t10-/m0/s1
InChIKeyHQLRIJAMQHMCBI-JTQLQIEISA-N
MW319.36 g/mol
LogP0.95
Rot. Bonds6

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide (PubChem CID 9053316) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
PubChem CID9053316
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)CC(=O)NC1CC1
InChIInChI=1S/C16H21N3O4/c1-10(19(2)8-15(20)17-11-3-4-11)16(21)18-12-5-6-13-14(7-12)23-9-22-13/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,17,20)(H,18,21)/t10-/m0/s1
InChIKeyHQLRIJAMQHMCBI-JTQLQIEISA-N
XLogP0.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9049649
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]propanamide
CID 8767208
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanamide
CID 2608978
(2R)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)propanamide
CID 9053403
(2S)-N-(4-bromophenyl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide
CID 9053206
(2R)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(2-methylphenyl)methyl]amino]propanamide
CID 8516621
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]propanamide
CID 27251961
(2S)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 9030106
2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-N-[4-(difluoromethoxy)phenyl]propanamide
CID 86907053
(2S)-N-(1,3-benzodioxol-5-yl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 8517560
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821
N-(1,3-benzodioxol-5-yl)-2-[(3-chlorophenyl)methyl-methylamino]propanamide
CID 51167371

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide (CID 9053316) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(C)CC(=O)NC1CC1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide?
The InChIKey is HQLRIJAMQHMCBI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(19(2)8-15(20)17-11-3-4-11)16(21)18-12-5-6-13-14(7-12)23-9-22-13/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,17,20)(H,18,21)/t10-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide has a molecular weight of 319.36 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 9053316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).