2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate

C18H27N3O4 — CID 95259052

IUPAC2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(NC(=O)N(C)C[C@@H]2CCCO2)c1
InChIInChI=1S/C18H27N3O4/c1-13(2)12-25-18(23)20-15-7-4-6-14(10-15)19-17(22)21(3)11-16-8-5-9-24-16/h4,6-7,10,13,16H,5,8-9,11-12H2,1-3H3,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyIOELUBCOIJMZEB-INIZCTEOSA-N
MW349.43 g/mol
LogP3.53
Rot. Bonds6

About 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate

2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate (PubChem CID 95259052) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
PubChem CID95259052
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(NC(=O)N(C)C[C@@H]2CCCO2)c1
InChIInChI=1S/C18H27N3O4/c1-13(2)12-25-18(23)20-15-7-4-6-14(10-15)19-17(22)21(3)11-16-8-5-9-24-16/h4,6-7,10,13,16H,5,8-9,11-12H2,1-3H3,(H,19,22)(H,20,23)/t16-/m0/s1
InChIKeyIOELUBCOIJMZEB-INIZCTEOSA-N
XLogP3.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
methyl N-[3-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95314849
1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 72849905
ethyl N-[3-[ethyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]phenyl]carbamate
CID 94489762
3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-methyl-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 94819523
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 99700386
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 52507120
methyl N-[3-(oxolan-2-ylmethylamino)phenyl]carbamate
CID 82835955
2-methylpropyl N-(3-fluorophenyl)carbamate
CID 15908281
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158181

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate (CID 95259052) is 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate is CC(C)COC(=O)Nc1cccc(NC(=O)N(C)C[C@@H]2CCCO2)c1.
What is the InChIKey of 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate?
The InChIKey is IOELUBCOIJMZEB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13(2)12-25-18(23)20-15-7-4-6-14(10-15)19-17(22)21(3)11-16-8-5-9-24-16/h4,6-7,10,13,16H,5,8-9,11-12H2,1-3H3,(H,19,22)(H,20,23)/t16-/m0/s1.
What are the key properties of 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate?
2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate is sourced from PubChem (CID 95259052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).