N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C23H34N4O3 — CID 91909257

IUPACN-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccccc3)CC2)C1
InChIInChI=1S/C23H34N4O3/c1-2-24-22(29)27(19-8-9-19)20-10-15-30-23(16-20)11-13-26(14-12-23)21(28)25-17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,24,29)(H,25,28)
InChIKeyGXTXGGJXJKRIMH-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.10
Rot. Bonds5

About N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 91909257) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID91909257
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC NameN-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccccc3)CC2)C1
InChIInChI=1S/C23H34N4O3/c1-2-24-22(29)27(19-8-9-19)20-10-15-30-23(16-20)11-13-26(14-12-23)21(28)25-17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,24,29)(H,25,28)
InChIKeyGXTXGGJXJKRIMH-UHFFFAOYSA-N
XLogP3.10
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-benzyl-4-N-(oxan-4-yl)piperidine-1,4-dicarboxamide
CID 70686704
4-[1-Cyclopropyl(ethylcarbamoyl)amino]-N-(2-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91909254
N-cyclopentyl-4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91919148
1-(4-{Cyclopropyl[(4-fluorophenyl)methyl]amino}-1-oxa-9-azaspiro[5.5]undecan-9-YL)-2-ethylbutan-1-one
CID 91919181
4-methoxy-N-phenethyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91907692
US20240010639, Example 16
CID 171034316
(3R*,4R*)-N-(2-fluorobenzyl)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinecarboxamide
CID 72846157
1-Cyclopropyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]urea
CID 75371413
N-(4-fluorobenzyl)-4-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91907686
4-[Benzyl(methyl)amino]-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91908259
1-{4-[Cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-butanone
CID 91908297
4-(N-Cyclopropylacetamido)-N-[(4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91909245

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 91909257) is N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CCNC(=O)N(C1CC1)C1CCOC2(CCN(C(=O)NCc3ccccc3)CC2)C1.
What is the InChIKey of N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is GXTXGGJXJKRIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-2-24-22(29)27(19-8-9-19)20-10-15-30-23(16-20)11-13-26(14-12-23)21(28)25-17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,24,29)(H,25,28).
What are the key properties of N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[cyclopropyl(ethylcarbamoyl)amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 91909257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).