1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

C16H23N5O — CID 97314007

IUPAC1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCN(C)[C@H](CNC(=O)NCc1cnn(C)c1)c1ccccc1
InChIInChI=1S/C16H23N5O/c1-20(2)15(14-7-5-4-6-8-14)11-18-16(22)17-9-13-10-19-21(3)12-13/h4-8,10,12,15H,9,11H2,1-3H3,(H2,17,18,22)/t15-/m1/s1
InChIKeyXCPQVHYQJJTLNZ-OAHLLOKOSA-N
MW301.39 g/mol
LogP1.52
Rot. Bonds6

About 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 97314007) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID97314007
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCN(C)[C@H](CNC(=O)NCc1cnn(C)c1)c1ccccc1
InChIInChI=1S/C16H23N5O/c1-20(2)15(14-7-5-4-6-8-14)11-18-16(22)17-9-13-10-19-21(3)12-13/h4-8,10,12,15H,9,11H2,1-3H3,(H2,17,18,22)/t15-/m1/s1
InChIKeyXCPQVHYQJJTLNZ-OAHLLOKOSA-N
XLogP1.52
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 97314006
1-benzyl-3-[(2R)-2-(dimethylamino)-2-phenylethyl]urea
CID 32838068
1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1S)-2-methyl-1-phenylpropyl]urea
CID 95771367
1-[(2S)-2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 95771368
1-[2-(dimethylamino)-2-phenylethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 55739594
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 61348902
(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937819
2-[[(1-methylpyrazol-4-yl)methylcarbamoylamino]methyl]butanoic acid
CID 65221879
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]urea
CID 110301965
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110903365
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 51982797

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 97314007) is 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is CN(C)[C@H](CNC(=O)NCc1cnn(C)c1)c1ccccc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is XCPQVHYQJJTLNZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23N5O/c1-20(2)15(14-7-5-4-6-8-14)11-18-16(22)17-9-13-10-19-21(3)12-13/h4-8,10,12,15H,9,11H2,1-3H3,(H2,17,18,22)/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 301.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 97314007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).