3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C16H31N5O2 — CID 138045016

IUPAC3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCOCCN(Cc1c(C)nn(C)c1C)C(=O)NCCCN(C)C
InChIInChI=1S/C16H31N5O2/c1-13-15(14(2)20(5)18-13)12-21(10-11-23-6)16(22)17-8-7-9-19(3)4/h7-12H2,1-6H3,(H,17,22)
InChIKeyKZNQNYQAOUMHJK-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.15
Rot. Bonds9

About 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 138045016) has the molecular formula C16H31N5O2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID138045016
Molecular FormulaC16H31N5O2
Molecular Weight325.46 g/mol
Exact Mass325.25
IUPAC Name3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCOCCN(Cc1c(C)nn(C)c1C)C(=O)NCCCN(C)C
InChIInChI=1S/C16H31N5O2/c1-13-15(14(2)20(5)18-13)12-21(10-11-23-6)16(22)17-8-7-9-19(3)4/h7-12H2,1-6H3,(H,17,22)
InChIKeyKZNQNYQAOUMHJK-UHFFFAOYSA-N
XLogP1.15
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-6-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131912052
N-(2-methoxyethyl)-2-(methylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 74247767
N-(2-methoxyethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]oxolane-3-carboxamide
CID 77087479
3-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)-1-[(4-methylphenyl)methyl]urea
CID 119064153
N-[2-(dimethylamino)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110685688
(5S,7R)-N-(2-methoxyethyl)-5,7-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
CID 146111304
N-(2-methoxyethyl)-4-methyl-2-oxo-6-pentan-2-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyran-3-carboxamide
CID 170506646
N-[3-(dimethylamino)propyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266489
1-cyclopropyl-3-[3-[(3R)-3-hydroxypiperidin-1-yl]propyl]-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 126445216
N-(3-amino-3-hydroxyiminopropyl)-N-(2-methoxyethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 76994049
N,1,3,5-tetramethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19477956
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)urea
CID 58817776

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 138045016) is 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is COCCN(Cc1c(C)nn(C)c1C)C(=O)NCCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is KZNQNYQAOUMHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O2/c1-13-15(14(2)20(5)18-13)12-21(10-11-23-6)16(22)17-8-7-9-19(3)4/h7-12H2,1-6H3,(H,17,22).
What are the key properties of 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 325.46 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-1-(2-methoxyethyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 138045016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).