1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea

C18H24N4O — CID 86998985

IUPAC1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)C(CNC(=O)NCc1cccnc1)Nc1ccccc1
InChIInChI=1S/C18H24N4O/c1-14(2)17(22-16-8-4-3-5-9-16)13-21-18(23)20-12-15-7-6-10-19-11-15/h3-11,14,17,22H,12-13H2,1-2H3,(H2,20,21,23)
InChIKeyRENDCYNERUDFRV-UHFFFAOYSA-N
MW312.42 g/mol
LogP3.02
Rot. Bonds7

About 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea

1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea (PubChem CID 86998985) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea
PubChem CID86998985
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea
SMILESCC(C)C(CNC(=O)NCc1cccnc1)Nc1ccccc1
InChIInChI=1S/C18H24N4O/c1-14(2)17(22-16-8-4-3-5-9-16)13-21-18(23)20-12-15-7-6-10-19-11-15/h3-11,14,17,22H,12-13H2,1-2H3,(H2,20,21,23)
InChIKeyRENDCYNERUDFRV-UHFFFAOYSA-N
XLogP3.02
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65218846
1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea
CID 95337146
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
4-methyl-3-(pyridin-3-ylmethylamino)pentanoic acid
CID 83691362
(2S)-2-amino-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 18655127
1-[1-(2-methylphenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014443
1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(pyridin-3-ylmethyl)urea
CID 94017013
3-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61200194
1-[(E)-3-methylbut-1-enyl]-3-(pyridin-3-ylmethyl)urea
CID 108910928
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea (CID 86998985) is 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea is CC(C)C(CNC(=O)NCc1cccnc1)Nc1ccccc1.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea?
The InChIKey is RENDCYNERUDFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-14(2)17(22-16-8-4-3-5-9-16)13-21-18(23)20-12-15-7-6-10-19-11-15/h3-11,14,17,22H,12-13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea?
1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea has a molecular weight of 312.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 86998985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).