1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea

C17H25N5O2 — CID 94171617

IUPAC1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
SMILESCOc1cccc([C@@H](CNC(=O)Nc2c(C)n[nH]c2C)N(C)C)c1
InChIInChI=1S/C17H25N5O2/c1-11-16(12(2)21-20-11)19-17(23)18-10-15(22(3)4)13-7-6-8-14(9-13)24-5/h6-9,15H,10H2,1-5H3,(H,20,21)(H2,18,19,23)/t15-/m1/s1
InChIKeyVXEMYAJOQJZUBY-OAHLLOKOSA-N
MW331.42 g/mol
LogP2.46
Rot. Bonds6

About 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea

1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea (PubChem CID 94171617) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
PubChem CID94171617
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
SMILESCOc1cccc([C@@H](CNC(=O)Nc2c(C)n[nH]c2C)N(C)C)c1
InChIInChI=1S/C17H25N5O2/c1-11-16(12(2)21-20-11)19-17(23)18-10-15(22(3)4)13-7-6-8-14(9-13)24-5/h6-9,15H,10H2,1-5H3,(H,20,21)(H2,18,19,23)/t15-/m1/s1
InChIKeyVXEMYAJOQJZUBY-OAHLLOKOSA-N
XLogP2.46
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 24528863
1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3-methyl-4-pyridinyl)urea
CID 124569034
1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
CID 94030001
2-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]carbamoylamino]acetic acid
CID 43445772
1-(3-chlorophenyl)-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 41318353
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
1-(5-chloro-2-methoxyphenyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 55697126
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[(2-methoxyphenyl)methyl]urea
CID 51291088
1-(2,6-dimethylphenyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111116787
(2R)-2-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 54991399
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 6-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-6-oxohexanoate
CID 99788340

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea (CID 94171617) is 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea is COc1cccc([C@@H](CNC(=O)Nc2c(C)n[nH]c2C)N(C)C)c1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea?
The InChIKey is VXEMYAJOQJZUBY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-11-16(12(2)21-20-11)19-17(23)18-10-15(22(3)4)13-7-6-8-14(9-13)24-5/h6-9,15H,10H2,1-5H3,(H,20,21)(H2,18,19,23)/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea?
1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea has a molecular weight of 331.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea is sourced from PubChem (CID 94171617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).