1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea

C16H25N5O2 — CID 125443170

IUPAC1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea
SMILESCCN(C)C[C@@H](C)CNC(=O)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C16H25N5O2/c1-5-20(3)10-12(2)9-17-16(22)21(4)11-13-6-7-14-15(8-13)19-23-18-14/h6-8,12H,5,9-11H2,1-4H3,(H,17,22)/t12-/m0/s1
InChIKeyJJEIGSGKZXSFMK-LBPRGKRZSA-N
MW319.41 g/mol
LogP1.95
Rot. Bonds7

About 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea

1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea (PubChem CID 125443170) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea
PubChem CID125443170
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea
SMILESCCN(C)C[C@@H](C)CNC(=O)N(C)Cc1ccc2nonc2c1
InChIInChI=1S/C16H25N5O2/c1-5-20(3)10-12(2)9-17-16(22)21(4)11-13-6-7-14-15(8-13)19-23-18-14/h6-8,12H,5,9-11H2,1-4H3,(H,17,22)/t12-/m0/s1
InChIKeyJJEIGSGKZXSFMK-LBPRGKRZSA-N
XLogP1.95
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea?
The IUPAC name of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea (CID 125443170) is 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea is CCN(C)C[C@@H](C)CNC(=O)N(C)Cc1ccc2nonc2c1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea?
The InChIKey is JJEIGSGKZXSFMK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-5-20(3)10-12(2)9-17-16(22)21(4)11-13-6-7-14-15(8-13)19-23-18-14/h6-8,12H,5,9-11H2,1-4H3,(H,17,22)/t12-/m0/s1.
What are the key properties of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea?
1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea has a molecular weight of 319.41 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-3-[(2S)-3-[ethyl(methyl)amino]-2-methylpropyl]-1-methylurea is sourced from PubChem (CID 125443170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).