1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea

C19H20N4O2 — CID 71852443

IUPAC1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea
SMILESN#CCCN(Cc1cccnc1)C(=O)Nc1ccc2c(c1)CCCO2
InChIInChI=1S/C19H20N4O2/c20-8-3-10-23(14-15-4-1-9-21-13-15)19(24)22-17-6-7-18-16(12-17)5-2-11-25-18/h1,4,6-7,9,12-13H,2-3,5,10-11,14H2,(H,22,24)
InChIKeyASJSRDKFYVXVAX-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.35
Rot. Bonds5

About 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea

1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 71852443) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea
PubChem CID71852443
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea
SMILESN#CCCN(Cc1cccnc1)C(=O)Nc1ccc2c(c1)CCCO2
InChIInChI=1S/C19H20N4O2/c20-8-3-10-23(14-15-4-1-9-21-13-15)19(24)22-17-6-7-18-16(12-17)5-2-11-25-18/h1,4,6-7,9,12-13H,2-3,5,10-11,14H2,(H,22,24)
InChIKeyASJSRDKFYVXVAX-UHFFFAOYSA-N
XLogP3.35
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
1-(2-cyanoethyl)-1-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-yl)urea
CID 71870344
1-(2-cyanoethyl)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-pyridin-2-ylethyl)urea
CID 2812851
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 78803583
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546
1-[2-(dimethylamino)ethyl]-3-(9H-fluoren-2-yl)-1-(pyridin-3-ylmethyl)urea
CID 87009139
N-(2-cyanoethyl)-2-[[(3,4-dichlorophenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5125401
N-(3,4-dihydro-2H-chromen-6-yl)pyridine-4-carboxamide
CID 110726182
ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
CID 3846043
(2R)-5-chloro-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94823023

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea (CID 71852443) is 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea is N#CCCN(Cc1cccnc1)C(=O)Nc1ccc2c(c1)CCCO2.
What is the InChIKey of 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is ASJSRDKFYVXVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c20-8-3-10-23(14-15-4-1-9-21-13-15)19(24)22-17-6-7-18-16(12-17)5-2-11-25-18/h1,4,6-7,9,12-13H,2-3,5,10-11,14H2,(H,22,24).
What are the key properties of 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea?
1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 336.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 71852443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).