1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

C18H27N5O — CID 124595791

IUPAC1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1ccc([C@H](CNC(=O)NCc2cnn(C)c2C)N(C)C)cc1
InChIInChI=1S/C18H27N5O/c1-13-6-8-15(9-7-13)17(22(3)4)12-20-18(24)19-10-16-11-21-23(5)14(16)2/h6-9,11,17H,10,12H2,1-5H3,(H2,19,20,24)/t17-/m0/s1
InChIKeyBBBMIJAFSSHZSL-KRWDZBQOSA-N
MW329.45 g/mol
LogP2.14
Rot. Bonds6

About 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 124595791) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
PubChem CID124595791
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCc1ccc([C@H](CNC(=O)NCc2cnn(C)c2C)N(C)C)cc1
InChIInChI=1S/C18H27N5O/c1-13-6-8-15(9-7-13)17(22(3)4)12-20-18(24)19-10-16-11-21-23(5)14(16)2/h6-9,11,17H,10,12H2,1-5H3,(H2,19,20,24)/t17-/m0/s1
InChIKeyBBBMIJAFSSHZSL-KRWDZBQOSA-N
XLogP2.14
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylurea
CID 94214383
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
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 47082065
3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1,1-diethylurea
CID 60597801
3-(4-aminophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]butanamide
CID 106047318
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-sulfanylbutanamide
CID 106040607
(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]oxyacetic acid
CID 106037417
1-[4-(aminomethyl)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 106049514
1-[(2S)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
CID 95191116
1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-methyl-4-pyridinyl)urea
CID 75514694

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (CID 124595791) is 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is Cc1ccc([C@H](CNC(=O)NCc2cnn(C)c2C)N(C)C)cc1.
What is the InChIKey of 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is BBBMIJAFSSHZSL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27N5O/c1-13-6-8-15(9-7-13)17(22(3)4)12-20-18(24)19-10-16-11-21-23(5)14(16)2/h6-9,11,17H,10,12H2,1-5H3,(H2,19,20,24)/t17-/m0/s1.
What are the key properties of 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 329.45 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 124595791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).