3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea

C23H31N3O3 — CID 19925619

IUPAC3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea
SMILESCOC1(c2cccc(NC(CNC(=O)N(C)C)c3ccccc3)c2)CCOCC1
InChIInChI=1S/C23H31N3O3/c1-26(2)22(27)24-17-21(18-8-5-4-6-9-18)25-20-11-7-10-19(16-20)23(28-3)12-14-29-15-13-23/h4-11,16,21,25H,12-15,17H2,1-3H3,(H,24,27)
InChIKeyCXFBMXLPRVPNHM-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.76
Rot. Bonds7

About 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea

3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea (PubChem CID 19925619) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea
PubChem CID19925619
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea
SMILESCOC1(c2cccc(NC(CNC(=O)N(C)C)c3ccccc3)c2)CCOCC1
InChIInChI=1S/C23H31N3O3/c1-26(2)22(27)24-17-21(18-8-5-4-6-9-18)25-20-11-7-10-19(16-20)23(28-3)12-14-29-15-13-23/h4-11,16,21,25H,12-15,17H2,1-3H3,(H,24,27)
InChIKeyCXFBMXLPRVPNHM-UHFFFAOYSA-N
XLogP3.76
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea with MolForge

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Related Compounds

4-methoxy-4-phenyloxane
CID 21049814
1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-1,3,3-trimethylurea
CID 15288267
1,1-dimethyl-3-[2-[(3-methyl-1-phenylbutyl)amino]ethyl]urea
CID 83117113
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 111520491
N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-N-(2-phenylmethoxyphenyl)methanesulfonamide
CID 53324810
4-(aminomethyl)-N-[[3-(dimethylcarbamoylamino)phenyl]methyl]oxane-4-carboxamide;hydrochloride
CID 120934997
4-[(2-hydroxy-1-phenylethyl)amino]-N,N-dimethylpyridine-2-carboxamide
CID 63182907
ethyl 2-hydroxy-2-[3-(1-methoxycyclopropyl)phenyl]acetate
CID 117108760
2-amino-3-[3-(1-methoxycyclopropyl)phenyl]propanoic acid
CID 117115161
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-3-phenylbutanamide
CID 110621403
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-4-phenyloxane-4-carboxamide
CID 100636290

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea (CID 19925619) is 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea is COC1(c2cccc(NC(CNC(=O)N(C)C)c3ccccc3)c2)CCOCC1.
What is the InChIKey of 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea?
The InChIKey is CXFBMXLPRVPNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-26(2)22(27)24-17-21(18-8-5-4-6-9-18)25-20-11-7-10-19(16-20)23(28-3)12-14-29-15-13-23/h4-11,16,21,25H,12-15,17H2,1-3H3,(H,24,27).
What are the key properties of 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea?
3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea has a molecular weight of 397.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(4-methoxyoxan-4-yl)anilino]-2-phenylethyl]-1,1-dimethylurea is sourced from PubChem (CID 19925619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).