1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea

C12H17N3O — CID 108910928

IUPAC1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)/C=C/NC(=O)NCc1cccnc1
InChIInChI=1S/C12H17N3O/c1-10(2)5-7-14-12(16)15-9-11-4-3-6-13-8-11/h3-8,10H,9H2,1-2H3,(H2,14,15,16)/b7-5+
InChIKeyYONIQPKQBAFPNY-FNORWQNLSA-N
MW219.29 g/mol
LogP2.05
Rot. Bonds4

About 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea

1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 108910928) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID108910928
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)/C=C/NC(=O)NCc1cccnc1
InChIInChI=1S/C12H17N3O/c1-10(2)5-7-14-12(16)15-9-11-4-3-6-13-8-11/h3-8,10H,9H2,1-2H3,(H2,14,15,16)/b7-5+
InChIKeyYONIQPKQBAFPNY-FNORWQNLSA-N
XLogP2.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(E)-2-cyclopentylethenyl]-3-(pyridin-3-ylmethyl)urea
CID 108911674
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
3-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61200194
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
2-methyl-N-(pyridin-3-ylmethyl)-3-sulfanylpropanamide
CID 88670625
N'-(2-hydroxypropyl)-N-(pyridin-3-ylmethyl)oxamide
CID 44998654
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014437
1-[1-(2-methylphenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014443
1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
CID 108865842
N-(pyridin-3-ylmethyl)carbamate
CID 19082872
4-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61229303

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea (CID 108910928) is 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea is CC(C)/C=C/NC(=O)NCc1cccnc1.
What is the InChIKey of 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is YONIQPKQBAFPNY-FNORWQNLSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10(2)5-7-14-12(16)15-9-11-4-3-6-13-8-11/h3-8,10H,9H2,1-2H3,(H2,14,15,16)/b7-5+.
What are the key properties of 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea?
1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 219.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 108910928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).