3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea

C21H25N3O2 — CID 66635532

IUPAC3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea
SMILESCCOc1cc(C#Cc2ccc(CC(C)NC(=O)N(C)C)cc2)ccn1
InChIInChI=1S/C21H25N3O2/c1-5-26-20-15-19(12-13-22-20)11-8-17-6-9-18(10-7-17)14-16(2)23-21(25)24(3)4/h6-7,9-10,12-13,15-16H,5,14H2,1-4H3,(H,23,25)
InChIKeyWASSEMBNQXZEHM-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.08
Rot. Bonds5

About 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea

3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea (PubChem CID 66635532) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea
PubChem CID66635532
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea
SMILESCCOc1cc(C#Cc2ccc(CC(C)NC(=O)N(C)C)cc2)ccn1
InChIInChI=1S/C21H25N3O2/c1-5-26-20-15-19(12-13-22-20)11-8-17-6-9-18(10-7-17)14-16(2)23-21(25)24(3)4/h6-7,9-10,12-13,15-16H,5,14H2,1-4H3,(H,23,25)
InChIKeyWASSEMBNQXZEHM-UHFFFAOYSA-N
XLogP3.08
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[2-(2-phenylmethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635020
methyl N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]carbamate
CID 66634887
N-[1-[4-[2-(6-methoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66634983
3-cyano-N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]propanamide
CID 90429534
methane;N-[(2S)-1-[4-[2-(6-phenoxy-3-pyridinyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 159102988
N-[1-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]propan-2-yl]pyrrolidine-3-carboxamide
CID 66635147
N-[1-[4-[2-[2-(ethylamino)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635496
N-[1-[4-(2-naphthalen-2-ylethynyl)phenyl]propan-2-yl]acetamide
CID 66634823
N-[1-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429515
N-[1-[4-[2-[4-(methylaminomethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 123967910
N-[1-[4-[2-[2-(2-methoxyethoxy)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 90429585
N-[1-[4-[2-(2-phenoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]cyclopropanecarboxamide
CID 66635218

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea (CID 66635532) is 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea is CCOc1cc(C#Cc2ccc(CC(C)NC(=O)N(C)C)cc2)ccn1.
What is the InChIKey of 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea?
The InChIKey is WASSEMBNQXZEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-5-26-20-15-19(12-13-22-20)11-8-17-6-9-18(10-7-17)14-16(2)23-21(25)24(3)4/h6-7,9-10,12-13,15-16H,5,14H2,1-4H3,(H,23,25).
What are the key properties of 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea?
3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea has a molecular weight of 351.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[2-(2-ethoxy-4-pyridinyl)ethynyl]phenyl]propan-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 66635532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).