1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea

C21H30N4O3 — CID 94102393

IUPAC1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
SMILESCC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1cccc(OC[C@H]2CCCO2)c1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)19(13-25-10-9-22-15-25)24-20(26)23-16-6-4-7-17(12-16)28-14-18-8-5-11-27-18/h4,6-7,9-10,12,15,18-19H,5,8,11,13-14H2,1-3H3,(H2,23,24,26)/t18-,19-/m1/s1
InChIKeyOVPZBCNYZKRDLO-RTBURBONSA-N
MW386.50 g/mol
LogP3.68
Rot. Bonds7

About 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea

1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea (PubChem CID 94102393) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
PubChem CID94102393
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
SMILESCC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1cccc(OC[C@H]2CCCO2)c1
InChIInChI=1S/C21H30N4O3/c1-21(2,3)19(13-25-10-9-22-15-25)24-20(26)23-16-6-4-7-17(12-16)28-14-18-8-5-11-27-18/h4,6-7,9-10,12,15,18-19H,5,8,11,13-14H2,1-3H3,(H2,23,24,26)/t18-,19-/m1/s1
InChIKeyOVPZBCNYZKRDLO-RTBURBONSA-N
XLogP3.68
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea with MolForge

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Related Compounds

1-[(2S)-4-methoxybutan-2-yl]-3-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 95288894
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
1-(4-acetylphenyl)-3-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)urea
CID 72941380
1-[3-(oxolan-2-ylmethoxy)phenyl]-3-[1-(2-pyridin-4-ylethyl)pyrazol-3-yl]urea
CID 86777982
2-(methylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide;hydrochloride
CID 119713691
2-(ethylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54820938
2-(4-chloroanilino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54810381
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
3-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119713717
4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122075807

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea?
The IUPAC name of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea (CID 94102393) is 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea.
What is the SMILES notation for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea?
The canonical SMILES for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea is CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)Nc1cccc(OC[C@H]2CCCO2)c1.
What is the InChIKey of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea?
The InChIKey is OVPZBCNYZKRDLO-RTBURBONSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-21(2,3)19(13-25-10-9-22-15-25)24-20(26)23-16-6-4-7-17(12-16)28-14-18-8-5-11-27-18/h4,6-7,9-10,12,15,18-19H,5,8,11,13-14H2,1-3H3,(H2,23,24,26)/t18-,19-/m1/s1.
What are the key properties of 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea?
1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea has a molecular weight of 386.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea is sourced from PubChem (CID 94102393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).