1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea

C21H30N4O2 — CID 87035630

IUPAC1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCCOc1ccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c(C)c1
InChIInChI=1S/C21H30N4O2/c1-5-13-27-19-8-9-20(17(2)14-19)23-21(26)25(12-11-24(3)4)16-18-7-6-10-22-15-18/h6-10,14-15H,5,11-13,16H2,1-4H3,(H,23,26)
InChIKeyQLRZAWWMQAYHFL-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.77
Rot. Bonds9

About 1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea

1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 87035630) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID87035630
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCCOc1ccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c(C)c1
InChIInChI=1S/C21H30N4O2/c1-5-13-27-19-8-9-20(17(2)14-19)23-21(26)25(12-11-24(3)4)16-18-7-6-10-22-15-18/h6-10,14-15H,5,11-13,16H2,1-4H3,(H,23,26)
InChIKeyQLRZAWWMQAYHFL-UHFFFAOYSA-N
XLogP3.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009632
4-[[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)carbamoyl]amino]-N-ethyl-3-methylbenzamide
CID 87010560
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-(2,4,6-trimethylphenyl)urea
CID 87008900
1-[2-(dimethylamino)ethyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009032
3-(3,5-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 87009010
1-ethyl-1-(2-hydroxy-2-methylpropyl)-3-(2-methyl-4-propoxyphenyl)urea
CID 111926080
3-(3-acetylphenyl)-1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)urea
CID 52662096
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010345
N-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)propanamide
CID 61243414
methyl 3-[[2-methoxyethyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-methylbenzoate
CID 118781930
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
N-[2-methyl-4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 154800116

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea (CID 87035630) is 1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea is CCCOc1ccc(NC(=O)N(CCN(C)C)Cc2cccnc2)c(C)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is QLRZAWWMQAYHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-5-13-27-19-8-9-20(17(2)14-19)23-21(26)25(12-11-24(3)4)16-18-7-6-10-22-15-18/h6-10,14-15H,5,11-13,16H2,1-4H3,(H,23,26).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea?
1-[2-(dimethylamino)ethyl]-3-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 370.50 g/mol, XLogP of 3.77, 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-(2-methyl-4-propoxyphenyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 87035630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).