butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide

C22H47N3O2 — CID 142538607

IUPACbutan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide
SMILESCC.CC1CCN(C)CC1.CCC(C)=O.CN1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C9H18N2O.C7H15N.C4H8O.C2H6/c1-10(2)9(12)8-4-6-11(3)7-5-8;1-7-3-5-8(2)6-4-7;1-3-4(2)5;1-2/h8H,4-7H2,1-3H3;7H,3-6H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyZFPSELLANQRZSW-UHFFFAOYSA-N
MW385.64 g/mol
LogP3.78
Rot. Bonds2

About butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide

butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide (PubChem CID 142538607) has the molecular formula C22H47N3O2 and a molecular weight of 385.64 g/mol. Its IUPAC name is butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Namebutan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide
PubChem CID142538607
Molecular FormulaC22H47N3O2
Molecular Weight385.64 g/mol
Exact Mass385.37
IUPAC Namebutan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide
SMILESCC.CC1CCN(C)CC1.CCC(C)=O.CN1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C9H18N2O.C7H15N.C4H8O.C2H6/c1-10(2)9(12)8-4-6-11(3)7-5-8;1-7-3-5-8(2)6-4-7;1-3-4(2)5;1-2/h8H,4-7H2,1-3H3;7H,3-6H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyZFPSELLANQRZSW-UHFFFAOYSA-N
XLogP3.78
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide?
The IUPAC name of butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide (CID 142538607) is butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide.
What is the SMILES notation for butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide?
The canonical SMILES for butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide is CC.CC1CCN(C)CC1.CCC(C)=O.CN1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide?
The InChIKey is ZFPSELLANQRZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C7H15N.C4H8O.C2H6/c1-10(2)9(12)8-4-6-11(3)7-5-8;1-7-3-5-8(2)6-4-7;1-3-4(2)5;1-2/h8H,4-7H2,1-3H3;7H,3-6H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide?
butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide has a molecular weight of 385.64 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;1,4-dimethylpiperidine;ethane;N,N,1-trimethylpiperidine-4-carboxamide is sourced from PubChem (CID 142538607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).