3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea

C15H21N5O — CID 126434780

IUPAC3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea
SMILESCC[C@H](c1cccnc1)N(C)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C15H21N5O/c1-3-14(12-5-4-7-16-9-12)20(2)15(21)18-8-6-13-10-17-11-19-13/h4-5,7,9-11,14H,3,6,8H2,1-2H3,(H,17,19)(H,18,21)/t14-/m1/s1
InChIKeyCNXSCGNFHBFACT-CQSZACIVSA-N
MW287.37 g/mol
LogP2.14
Rot. Bonds6

About 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea

3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea (PubChem CID 126434780) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea
PubChem CID126434780
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea
SMILESCC[C@H](c1cccnc1)N(C)C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C15H21N5O/c1-3-14(12-5-4-7-16-9-12)20(2)15(21)18-8-6-13-10-17-11-19-13/h4-5,7,9-11,14H,3,6,8H2,1-2H3,(H,17,19)(H,18,21)/t14-/m1/s1
InChIKeyCNXSCGNFHBFACT-CQSZACIVSA-N
XLogP2.14
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea (CID 126434780) is 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea is CC[C@H](c1cccnc1)N(C)C(=O)NCCc1cnc[nH]1.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea?
The InChIKey is CNXSCGNFHBFACT-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21N5O/c1-3-14(12-5-4-7-16-9-12)20(2)15(21)18-8-6-13-10-17-11-19-13/h4-5,7,9-11,14H,3,6,8H2,1-2H3,(H,17,19)(H,18,21)/t14-/m1/s1.
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea?
3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea has a molecular weight of 287.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethyl]-1-methyl-1-[(1R)-1-pyridin-3-ylpropyl]urea is sourced from PubChem (CID 126434780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).