1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea

C17H21N3O2 — CID 13023118

IUPAC1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea
SMILESCN(C)C(=O)Nc1ccc(OCCCc2ccccc2)nc1
InChIInChI=1S/C17H21N3O2/c1-20(2)17(21)19-15-10-11-16(18-13-15)22-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,19,21)
InChIKeyJATBPWJNOBJLBU-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.19
Rot. Bonds6

About 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea

1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea (PubChem CID 13023118) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea
PubChem CID13023118
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea
SMILESCN(C)C(=O)Nc1ccc(OCCCc2ccccc2)nc1
InChIInChI=1S/C17H21N3O2/c1-20(2)17(21)19-15-10-11-16(18-13-15)22-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,19,21)
InChIKeyJATBPWJNOBJLBU-UHFFFAOYSA-N
XLogP3.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-(7-phenylheptoxy)phenyl]-1,1-dimethylurea
CID 20566600
N-(6-methoxy-3-pyridinyl)-4-phenylbutanamide
CID 52615794
benzyl N-(6-butoxy-3-pyridinyl)carbamate
CID 42691168
2-[5-(dimethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107339518
6-(2-methoxyethoxy)-N-(2-phenylethyl)pyridin-3-amine
CID 43688348
2,2-dimethyl-N-[6-[4-(3-phenylpropylamino)phenoxy]-3-pyridinyl]cyclopropane-1-carboxamide
CID 10201954
4-ethoxy-N-[6-(2-phenylethoxy)-3-pyridinyl]piperidine-1-carboxamide
CID 126792921
1-methoxy-1-methyl-3-[4-(6-phenylhexoxy)phenyl]urea
CID 13424076
1-(6-butoxy-3-pyridinyl)-3-methylurea
CID 134123210
N-[6-(2-phenylethoxy)-3-pyridinyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171836608
2-[benzyl(methyl)amino]-N-[4-(3-phenylpropoxy)phenyl]acetamide
CID 54809010
2-[ethyl-[(6-methoxy-3-pyridinyl)carbamoyl]amino]acetic acid
CID 61186914

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea?
The IUPAC name of 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea (CID 13023118) is 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea is CN(C)C(=O)Nc1ccc(OCCCc2ccccc2)nc1.
What is the InChIKey of 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea?
The InChIKey is JATBPWJNOBJLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-20(2)17(21)19-15-10-11-16(18-13-15)22-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,6,9,12H2,1-2H3,(H,19,21).
What are the key properties of 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea?
1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea has a molecular weight of 299.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea is sourced from PubChem (CID 13023118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).