1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea

C17H26N2O4 — CID 95288894

IUPAC1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
SMILESCOCC[C@H](C)NC(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
InChIInChI=1S/C17H26N2O4/c1-13(8-10-21-2)18-17(20)19-14-5-3-6-15(11-14)23-12-16-7-4-9-22-16/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H2,18,19,20)/t13-,16-/m0/s1
InChIKeyVCCMVLMTDCUPLV-BBRMVZONSA-N
MW322.41 g/mol
LogP2.79
Rot. Bonds8

About 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea

1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea (PubChem CID 95288894) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
PubChem CID95288894
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
SMILESCOCC[C@H](C)NC(=O)Nc1cccc(OC[C@@H]2CCCO2)c1
InChIInChI=1S/C17H26N2O4/c1-13(8-10-21-2)18-17(20)19-14-5-3-6-15(11-14)23-12-16-7-4-9-22-16/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H2,18,19,20)/t13-,16-/m0/s1
InChIKeyVCCMVLMTDCUPLV-BBRMVZONSA-N
XLogP2.79
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-[3-(oxolan-2-ylmethoxy)phenyl]urea
CID 47162446
1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445181
1-(3-chlorophenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445173
3-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119713717
3-acetamido-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 46802911
N-[3-(3-methylbutoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828556
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-propoxybenzamide
CID 17141891
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
2-bromo-N-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41444704
2-fluoro-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141893
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902
methyl 3-[[3-[[(2R)-oxolan-2-yl]methoxy]benzoyl]amino]benzoate
CID 25496492

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The IUPAC name of 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea (CID 95288894) is 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea is COCC[C@H](C)NC(=O)Nc1cccc(OC[C@@H]2CCCO2)c1.
What is the InChIKey of 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
The InChIKey is VCCMVLMTDCUPLV-BBRMVZONSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-13(8-10-21-2)18-17(20)19-14-5-3-6-15(11-14)23-12-16-7-4-9-22-16/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H2,18,19,20)/t13-,16-/m0/s1.
What are the key properties of 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea?
1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea has a molecular weight of 322.41 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea is sourced from PubChem (CID 95288894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).