(2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C19H28N4O4 — CID 52521310

IUPAC(2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN1CCCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H28N4O4/c1-22(2)18(24)15-5-3-9-23(15)10-4-8-20-19(25)21-12-14-6-7-16-17(11-14)27-13-26-16/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyXPJJDVVNXYBDTP-OAHLLOKOSA-N
MW376.46 g/mol
LogP1.16
Rot. Bonds7

About (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 52521310) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID52521310
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name(2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCN(C)C(=O)[C@H]1CCCN1CCCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H28N4O4/c1-22(2)18(24)15-5-3-9-23(15)10-4-8-20-19(25)21-12-14-6-7-16-17(11-14)27-13-26-16/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H2,20,21,25)/t15-/m1/s1
InChIKeyXPJJDVVNXYBDTP-OAHLLOKOSA-N
XLogP1.16
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111843624
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
(2S)-1-[3-[(2-fluorobenzoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 95287372
(2R)-1-[3-[(4-chlorobenzoyl)amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 52860378
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 38164885
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111096998
N,N-dimethyl-1-[3-(prop-2-enoylamino)propyl]pyrrolidine-2-carboxamide
CID 146106973
(2S)-N,N-dimethyl-1-[3-[(2-phenylsulfanylacetyl)amino]propyl]pyrrolidine-2-carboxamide
CID 95296492
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 87000378

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 52521310) is (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is XPJJDVVNXYBDTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-22(2)18(24)15-5-3-9-23(15)10-4-8-20-19(25)21-12-14-6-7-16-17(11-14)27-13-26-16/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H2,20,21,25)/t15-/m1/s1.
What are the key properties of (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 376.46 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 52521310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).