1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea

C24H38N4O2 — CID 96520588

IUPAC1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea
SMILESCCO[C@H]1C[C@H](NC(=O)Nc2ccccc2N2CCN(CC)CC2)C12CCCCC2
InChIInChI=1S/C24H38N4O2/c1-3-27-14-16-28(17-15-27)20-11-7-6-10-19(20)25-23(29)26-21-18-22(30-4-2)24(21)12-8-5-9-13-24/h6-7,10-11,21-22H,3-5,8-9,12-18H2,1-2H3,(H2,25,26,29)/t21-,22-/m0/s1
InChIKeyJREPFTXWLVOGFN-VXKWHMMOSA-N
MW414.59 g/mol
LogP4.08
Rot. Bonds6

About 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea

1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea (PubChem CID 96520588) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea
PubChem CID96520588
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea
SMILESCCO[C@H]1C[C@H](NC(=O)Nc2ccccc2N2CCN(CC)CC2)C12CCCCC2
InChIInChI=1S/C24H38N4O2/c1-3-27-14-16-28(17-15-27)20-11-7-6-10-19(20)25-23(29)26-21-18-22(30-4-2)24(21)12-8-5-9-13-24/h6-7,10-11,21-22H,3-5,8-9,12-18H2,1-2H3,(H2,25,26,29)/t21-,22-/m0/s1
InChIKeyJREPFTXWLVOGFN-VXKWHMMOSA-N
XLogP4.08
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea with MolForge

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Related Compounds

1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(oxan-4-yl)urea
CID 71940469
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
(2S)-2-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
CID 119901051
(2S)-2-[[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]carbamoylamino]-N,N-dimethylpropanamide
CID 124608539
(2S)-2-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)propanamide
CID 119335880
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)propanamide;hydrochloride
CID 119329855
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(methylamino)acetamide
CID 119901038
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(furan-2-ylmethyl)urea
CID 52541821
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
CID 95784357
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 17482833
N-(3-ethoxyspiro[3.4]octan-1-yl)-2-(methylamino)acetamide
CID 119794737
3-ethoxy-N-(2-iodophenyl)spiro[3.4]octan-1-amine
CID 64864038

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea (CID 96520588) is 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea is CCO[C@H]1C[C@H](NC(=O)Nc2ccccc2N2CCN(CC)CC2)C12CCCCC2.
What is the InChIKey of 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea?
The InChIKey is JREPFTXWLVOGFN-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-3-27-14-16-28(17-15-27)20-11-7-6-10-19(20)25-23(29)26-21-18-22(30-4-2)24(21)12-8-5-9-13-24/h6-7,10-11,21-22H,3-5,8-9,12-18H2,1-2H3,(H2,25,26,29)/t21-,22-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea?
1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea has a molecular weight of 414.59 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-3-[2-(4-ethylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 96520588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).