1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea

C14H21N3O — CID 122162869

IUPAC1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea
SMILESCC(C)(C)NC(=O)NCc1cncc(C2CC2)c1
InChIInChI=1S/C14H21N3O/c1-14(2,3)17-13(18)16-8-10-6-12(9-15-7-10)11-4-5-11/h6-7,9,11H,4-5,8H2,1-3H3,(H2,16,17,18)
InChIKeyWLORQDKVEYWELL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.56
Rot. Bonds3

About 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea

1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea (PubChem CID 122162869) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea
PubChem CID122162869
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea
SMILESCC(C)(C)NC(=O)NCc1cncc(C2CC2)c1
InChIInChI=1S/C14H21N3O/c1-14(2,3)17-13(18)16-8-10-6-12(9-15-7-10)11-4-5-11/h6-7,9,11H,4-5,8H2,1-3H3,(H2,16,17,18)
InChIKeyWLORQDKVEYWELL-UHFFFAOYSA-N
XLogP2.56
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea (CID 122162869) is 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea is CC(C)(C)NC(=O)NCc1cncc(C2CC2)c1.
What is the InChIKey of 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea?
The InChIKey is WLORQDKVEYWELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-14(2,3)17-13(18)16-8-10-6-12(9-15-7-10)11-4-5-11/h6-7,9,11H,4-5,8H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea?
1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea has a molecular weight of 247.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(5-cyclopropyl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 122162869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).