1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea

C20H28N4O2 — CID 87009632

IUPAC1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCCOc1cccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c1
InChIInChI=1S/C20H28N4O2/c1-4-13-26-19-9-5-8-18(14-19)22-20(25)24(12-11-23(2)3)16-17-7-6-10-21-15-17/h5-10,14-15H,4,11-13,16H2,1-3H3,(H,22,25)
InChIKeyZEKGATLWGRVWBD-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.47
Rot. Bonds9

About 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea

1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 87009632) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID87009632
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCCOc1cccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c1
InChIInChI=1S/C20H28N4O2/c1-4-13-26-19-9-5-8-18(14-19)22-20(25)24(12-11-23(2)3)16-17-7-6-10-21-15-17/h5-10,14-15H,4,11-13,16H2,1-3H3,(H,22,25)
InChIKeyZEKGATLWGRVWBD-UHFFFAOYSA-N
XLogP3.47
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87035630
3-(3-acetylphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 52662096
3-(3,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 87009010
1-[3-(dimethylamino)propyl]-1-ethyl-3-[3-(pyridin-3-ylmethoxy)phenyl]urea
CID 119044870
3-[3-[(dimethylamino)methyl]phenyl]-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
CID 111102179
1-[2-(dimethylamino)ethyl]-3-(9H-fluoren-2-yl)-1-(pyridin-3-ylmethyl)urea
CID 87009139
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 87008900
2-(dimethylamino)-N-(3-propoxyphenyl)acetamide
CID 54843924
1-[2-(dimethylamino)ethyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009032
N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 61243414
N-[2-methoxy-5-[[propyl(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]acetamide
CID 72846941
3-(2-amino-2-oxoethoxy)-N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 86824225

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea (CID 87009632) is 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea is CCCOc1cccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is ZEKGATLWGRVWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-4-13-26-19-9-5-8-18(14-19)22-20(25)24(12-11-23(2)3)16-17-7-6-10-21-15-17/h5-10,14-15H,4,11-13,16H2,1-3H3,(H,22,25).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 356.47 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 87009632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).