3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea

C12H19N3O — CID 78786414

IUPAC3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
SMILESCCCCNC(=O)N(C)Cc1cccnc1
InChIInChI=1S/C12H19N3O/c1-3-4-8-14-12(16)15(2)10-11-6-5-7-13-9-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,14,16)
InChIKeyDDCNYJWQTORLFF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.02
Rot. Bonds5

About 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea

3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea (PubChem CID 78786414) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
PubChem CID78786414
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
SMILESCCCCNC(=O)N(C)Cc1cccnc1
InChIInChI=1S/C12H19N3O/c1-3-4-8-14-12(16)15(2)10-11-6-5-7-13-9-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,14,16)
InChIKeyDDCNYJWQTORLFF-UHFFFAOYSA-N
XLogP2.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415
2-chloro-N-[methyl(pyridin-3-ylmethyl)carbamoyl]acetamide
CID 43563856
N-butyl-N'-(pyridin-3-ylmethyl)oxamide
CID 21212895
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
CID 43458216
pyridin-3-ylmethyl N-butylcarbamate
CID 14002804
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
2-methoxy-3-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]propanoic acid
CID 114144603
N-butyl-2-(pyridin-3-ylmethylamino)acetamide
CID 60671469
1,1-dimethyl-3-(2-pyridin-3-ylethyl)urea
CID 110872248
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-pyridin-3-ylethyl)urea
CID 86855084
3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 115574006
N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108957797

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea (CID 78786414) is 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea is CCCCNC(=O)N(C)Cc1cccnc1.
What is the InChIKey of 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea?
The InChIKey is DDCNYJWQTORLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-4-8-14-12(16)15(2)10-11-6-5-7-13-9-11/h5-7,9H,3-4,8,10H2,1-2H3,(H,14,16).
What are the key properties of 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea?
3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea has a molecular weight of 221.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 78786414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).