ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide

C23H44N2O4 — CID 178082703

IUPACethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCC.CC(=O)CCOCCC(=O)N1CCC2(CCC(C(=O)NC(C)C)CC2)CC1.[H][H]
InChIInChI=1S/C21H36N2O4.C2H6.H2/c1-16(2)22-20(26)18-4-8-21(9-5-18)10-12-23(13-11-21)19(25)7-15-27-14-6-17(3)24;1-2;/h16,18H,4-15H2,1-3H3,(H,22,26);1-2H3;1H
InChIKeyBUCURBMPWQFUPB-UHFFFAOYSA-N
MW412.62 g/mol
LogP3.97
Rot. Bonds8

About ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide

ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 178082703) has the molecular formula C23H44N2O4 and a molecular weight of 412.62 g/mol. Its IUPAC name is ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound Nameethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide
PubChem CID178082703
Molecular FormulaC23H44N2O4
Molecular Weight412.62 g/mol
Exact Mass412.33
IUPAC Nameethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCC.CC(=O)CCOCCC(=O)N1CCC2(CCC(C(=O)NC(C)C)CC2)CC1.[H][H]
InChIInChI=1S/C21H36N2O4.C2H6.H2/c1-16(2)22-20(26)18-4-8-21(9-5-18)10-12-23(13-11-21)19(25)7-15-27-14-6-17(3)24;1-2;/h16,18H,4-15H2,1-3H3,(H,22,26);1-2H3;1H
InChIKeyBUCURBMPWQFUPB-UHFFFAOYSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 171138770
1-(8-azaspiro[4.5]decan-8-yl)-3-(propan-2-ylamino)propan-1-one
CID 63163607
molecular hydrogen;N-propan-2-ylcyclohexanecarboxamide
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1-[2-[(2-methylpropan-2-yl)oxy]acetyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 155051717
1-(3,9-diazaspiro[5.6]dodecan-9-yl)-3-ethoxypropan-1-one;hydrochloride
CID 154907984
4-(3-methylbutoxy)-1-(2-propan-2-yloxy-7-azaspiro[3.5]nonan-7-yl)butan-1-one
CID 169317071
4-methyl-1-[9-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-3-yl]pent-4-en-1-one
CID 170953549
20-[4-[[(1R)-1-carboxyethyl]carbamoyl]piperidin-1-yl]-20-oxoicosanoic acid
CID 70842054
N-propan-2-yl-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109144455
5-amino-1-(8-azaspiro[4.5]decan-8-yl)hexan-1-one
CID 82852237
1-(3-azaspiro[5.5]undecan-3-yl)-4-(methylamino)butan-1-one
CID 62930046

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide (CID 178082703) is ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide is CC.CC(=O)CCOCCC(=O)N1CCC2(CCC(C(=O)NC(C)C)CC2)CC1.[H][H].
What is the InChIKey of ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is BUCURBMPWQFUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O4.C2H6.H2/c1-16(2)22-20(26)18-4-8-21(9-5-18)10-12-23(13-11-21)19(25)7-15-27-14-6-17(3)24;1-2;/h16,18H,4-15H2,1-3H3,(H,22,26);1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide?
ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 412.62 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;3-[3-(3-oxobutoxy)propanoyl]-N-propan-2-yl-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 178082703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).