1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C21H29N5O — CID 55743895

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESCN(C)c1cc(CNC(=O)NCc2ccccc2CN2CCCC2)ccn1
InChIInChI=1S/C21H29N5O/c1-25(2)20-13-17(9-10-22-20)14-23-21(27)24-15-18-7-3-4-8-19(18)16-26-11-5-6-12-26/h3-4,7-10,13H,5-6,11-12,14-16H2,1-2H3,(H2,23,24,27)
InChIKeyINOSVEODPYBDOZ-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.74
Rot. Bonds7

About 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 55743895) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID55743895
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESCN(C)c1cc(CNC(=O)NCc2ccccc2CN2CCCC2)ccn1
InChIInChI=1S/C21H29N5O/c1-25(2)20-13-17(9-10-22-20)14-23-21(27)24-15-18-7-3-4-8-19(18)16-26-11-5-6-12-26/h3-4,7-10,13H,5-6,11-12,14-16H2,1-2H3,(H2,23,24,27)
InChIKeyINOSVEODPYBDOZ-UHFFFAOYSA-N
XLogP2.74
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 134056885
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]urea
CID 30304866
4-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 110959584
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97022306
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97022307
1-[[4-(dimethylamino)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 38949763
2-(dimethylamino)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]pyridine-4-carboxamide
CID 51093842
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 51082981
1-cyclohexyl-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 94453343
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(oxan-2-yl)ethyl]urea
CID 75518588
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881110

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 55743895) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is CN(C)c1cc(CNC(=O)NCc2ccccc2CN2CCCC2)ccn1.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is INOSVEODPYBDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-25(2)20-13-17(9-10-22-20)14-23-21(27)24-15-18-7-3-4-8-19(18)16-26-11-5-6-12-26/h3-4,7-10,13H,5-6,11-12,14-16H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 367.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 55743895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).