1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

C21H29N5O — CID 55739594

IUPAC1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCN(C)C(CNC(=O)NCc1ccc(N2CCCC2)nc1)c1ccccc1
InChIInChI=1S/C21H29N5O/c1-25(2)19(18-8-4-3-5-9-18)16-24-21(27)23-15-17-10-11-20(22-14-17)26-12-6-7-13-26/h3-5,8-11,14,19H,6-7,12-13,15-16H2,1-2H3,(H2,23,24,27)
InChIKeyROIOMAVJEBQOTF-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.78
Rot. Bonds7

About 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (PubChem CID 55739594) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
PubChem CID55739594
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCN(C)C(CNC(=O)NCc1ccc(N2CCCC2)nc1)c1ccccc1
InChIInChI=1S/C21H29N5O/c1-25(2)19(18-8-4-3-5-9-18)16-24-21(27)23-15-17-10-11-20(22-14-17)26-12-6-7-13-26/h3-5,8-11,14,19H,6-7,12-13,15-16H2,1-2H3,(H2,23,24,27)
InChIKeyROIOMAVJEBQOTF-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

1-[2-(dimethylamino)-2-phenylethyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55740490
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-benzhydrylurea
CID 60546666
2-amino-2-phenyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 119399543
1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 97314007
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 97314006
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea
CID 97310846
1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
CID 55766918
3-amino-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-phenylpropanamide;dihydrochloride
CID 119846505
1-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 55747084
1-phenyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]ethanol
CID 75379570
1-prop-2-enyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36507156
1-[(3-methoxyphenyl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36505121

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (CID 55739594) is 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is CN(C)C(CNC(=O)NCc1ccc(N2CCCC2)nc1)c1ccccc1.
What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is ROIOMAVJEBQOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-25(2)19(18-8-4-3-5-9-18)16-24-21(27)23-15-17-10-11-20(22-14-17)26-12-6-7-13-26/h3-5,8-11,14,19H,6-7,12-13,15-16H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 367.50 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 55739594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).