N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide

C15H28N2O — CID 71792470

IUPACN-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC#CCN(C(C)C)C(C)C
InChIInChI=1S/C15H28N2O/c1-12(2)11-15(18)16-9-7-8-10-17(13(3)4)14(5)6/h12-14H,9-11H2,1-6H3,(H,16,18)
InChIKeyAKRKSJOXNUNDSB-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.27
Rot. Bonds6

About N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide

N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide (PubChem CID 71792470) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide
PubChem CID71792470
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC NameN-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NCC#CCN(C(C)C)C(C)C
InChIInChI=1S/C15H28N2O/c1-12(2)11-15(18)16-9-7-8-10-17(13(3)4)14(5)6/h12-14H,9-11H2,1-6H3,(H,16,18)
InChIKeyAKRKSJOXNUNDSB-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide?
The IUPAC name of N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide (CID 71792470) is N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide is CC(C)CC(=O)NCC#CCN(C(C)C)C(C)C.
What is the InChIKey of N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide?
The InChIKey is AKRKSJOXNUNDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-12(2)11-15(18)16-9-7-8-10-17(13(3)4)14(5)6/h12-14H,9-11H2,1-6H3,(H,16,18).
What are the key properties of N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide?
N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide has a molecular weight of 252.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-methylbutanamide is sourced from PubChem (CID 71792470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).