1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide

C23H44N2O4 — CID 77217665

IUPAC1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESCCC(O)(CC)C(C(C)C)N(C(=O)C1(C(N)=O)CC1)C(C(C)C)C(O)(CC)CC
InChIInChI=1S/C23H44N2O4/c1-9-22(28,10-2)17(15(5)6)25(20(27)21(13-14-21)19(24)26)18(16(7)8)23(29,11-3)12-4/h15-18,28-29H,9-14H2,1-8H3,(H2,24,26)
InChIKeySIKBBEKLPRMROD-UHFFFAOYSA-N
MW412.62 g/mol
LogP3.23
Rot. Bonds12

About 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide

1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide (PubChem CID 77217665) has the molecular formula C23H44N2O4 and a molecular weight of 412.62 g/mol. Its IUPAC name is 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide
PubChem CID77217665
Molecular FormulaC23H44N2O4
Molecular Weight412.62 g/mol
Exact Mass412.33
IUPAC Name1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide
SMILESCCC(O)(CC)C(C(C)C)N(C(=O)C1(C(N)=O)CC1)C(C(C)C)C(O)(CC)CC
InChIInChI=1S/C23H44N2O4/c1-9-22(28,10-2)17(15(5)6)25(20(27)21(13-14-21)19(24)26)18(16(7)8)23(29,11-3)12-4/h15-18,28-29H,9-14H2,1-8H3,(H2,24,26)
InChIKeySIKBBEKLPRMROD-UHFFFAOYSA-N
XLogP3.23
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide (CID 77217665) is 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide is CCC(O)(CC)C(C(C)C)N(C(=O)C1(C(N)=O)CC1)C(C(C)C)C(O)(CC)CC.
What is the InChIKey of 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide?
The InChIKey is SIKBBEKLPRMROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O4/c1-9-22(28,10-2)17(15(5)6)25(20(27)21(13-14-21)19(24)26)18(16(7)8)23(29,11-3)12-4/h15-18,28-29H,9-14H2,1-8H3,(H2,24,26).
What are the key properties of 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide?
1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide has a molecular weight of 412.62 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-bis(4-ethyl-4-hydroxy-2-methylhexan-3-yl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 77217665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).