1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea

C21H32N2O4 — CID 95784357

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
SMILESCCO[C@H]1C[C@H](NC(=O)NCc2ccc(OC)c(OC)c2)C12CCCCC2
InChIInChI=1S/C21H32N2O4/c1-4-27-19-13-18(21(19)10-6-5-7-11-21)23-20(24)22-14-15-8-9-16(25-2)17(12-15)26-3/h8-9,12,18-19H,4-7,10-11,13-14H2,1-3H3,(H2,22,23,24)/t18-,19-/m0/s1
InChIKeyBCKLWVAOCHTANI-OALUTQOASA-N
MW376.50 g/mol
LogP3.63
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea (PubChem CID 95784357) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
PubChem CID95784357
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
SMILESCCO[C@H]1C[C@H](NC(=O)NCc2ccc(OC)c(OC)c2)C12CCCCC2
InChIInChI=1S/C21H32N2O4/c1-4-27-19-13-18(21(19)10-6-5-7-11-21)23-20(24)22-14-15-8-9-16(25-2)17(12-15)26-3/h8-9,12,18-19H,4-7,10-11,13-14H2,1-3H3,(H2,22,23,24)/t18-,19-/m0/s1
InChIKeyBCKLWVAOCHTANI-OALUTQOASA-N
XLogP3.63
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756510
1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 95934147
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 71925656
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
CID 111819896
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756562
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111756987
2-[[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 100674547
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,3S)-3-hydroxycyclohexyl]urea
CID 95983969
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 95908428
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]urea
CID 124735238

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea (CID 95784357) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea is CCO[C@H]1C[C@H](NC(=O)NCc2ccc(OC)c(OC)c2)C12CCCCC2.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea?
The InChIKey is BCKLWVAOCHTANI-OALUTQOASA-N. The full InChI is InChI=1S/C21H32N2O4/c1-4-27-19-13-18(21(19)10-6-5-7-11-21)23-20(24)22-14-15-8-9-16(25-2)17(12-15)26-3/h8-9,12,18-19H,4-7,10-11,13-14H2,1-3H3,(H2,22,23,24)/t18-,19-/m0/s1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea has a molecular weight of 376.50 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea is sourced from PubChem (CID 95784357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).