1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide

C21H40N2O4 — CID 77217685

IUPAC1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide
SMILESCCC(O)(CC)C(C)N(C(=O)C1(C(N)=O)CCCC1)C(C)C(O)(CC)CC
InChIInChI=1S/C21H40N2O4/c1-7-20(26,8-2)15(5)23(16(6)21(27,9-3)10-4)18(25)19(17(22)24)13-11-12-14-19/h15-16,26-27H,7-14H2,1-6H3,(H2,22,24)
InChIKeyMGRPXODOYSGQGF-UHFFFAOYSA-N
MW384.56 g/mol
LogP2.74
Rot. Bonds10

About 1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide

1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide (PubChem CID 77217685) has the molecular formula C21H40N2O4 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide
PubChem CID77217685
Molecular FormulaC21H40N2O4
Molecular Weight384.56 g/mol
Exact Mass384.30
IUPAC Name1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide
SMILESCCC(O)(CC)C(C)N(C(=O)C1(C(N)=O)CCCC1)C(C)C(O)(CC)CC
InChIInChI=1S/C21H40N2O4/c1-7-20(26,8-2)15(5)23(16(6)21(27,9-3)10-4)18(25)19(17(22)24)13-11-12-14-19/h15-16,26-27H,7-14H2,1-6H3,(H2,22,24)
InChIKeyMGRPXODOYSGQGF-UHFFFAOYSA-N
XLogP2.74
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 52.74
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(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide?
The IUPAC name of 1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide (CID 77217685) is 1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide.
What is the SMILES notation for 1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide?
The canonical SMILES for 1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide is CCC(O)(CC)C(C)N(C(=O)C1(C(N)=O)CCCC1)C(C)C(O)(CC)CC.
What is the InChIKey of 1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide?
The InChIKey is MGRPXODOYSGQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O4/c1-7-20(26,8-2)15(5)23(16(6)21(27,9-3)10-4)18(25)19(17(22)24)13-11-12-14-19/h15-16,26-27H,7-14H2,1-6H3,(H2,22,24).
What are the key properties of 1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide?
1-N',1-N'-bis(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide has a molecular weight of 384.56 g/mol, XLogP of 2.74, 10 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(3-ethyl-3-hydroxypentan-2-yl)cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 77217685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).