N,N,N',N'-tetrakis(3-methylbutyl)propanediamide

C23H46N2O2 — CID 3721575

IUPACN,N,N',N'-tetrakis(3-methylbutyl)propanediamide
SMILESCC(C)CCN(CCC(C)C)C(=O)CC(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C23H46N2O2/c1-18(2)9-13-24(14-10-19(3)4)22(26)17-23(27)25(15-11-20(5)6)16-12-21(7)8/h18-21H,9-17H2,1-8H3
InChIKeyIIOYIPDHCLBGSX-UHFFFAOYSA-N
MW382.63 g/mol
LogP5.22
Rot. Bonds14

About N,N,N',N'-tetrakis(3-methylbutyl)propanediamide

N,N,N',N'-tetrakis(3-methylbutyl)propanediamide (PubChem CID 3721575) has the molecular formula C23H46N2O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is N,N,N',N'-tetrakis(3-methylbutyl)propanediamide.

Molecular Properties

Compound NameN,N,N',N'-tetrakis(3-methylbutyl)propanediamide
PubChem CID3721575
Molecular FormulaC23H46N2O2
Molecular Weight382.63 g/mol
Exact Mass382.36
IUPAC NameN,N,N',N'-tetrakis(3-methylbutyl)propanediamide
SMILESCC(C)CCN(CCC(C)C)C(=O)CC(=O)N(CCC(C)C)CCC(C)C
InChIInChI=1S/C23H46N2O2/c1-18(2)9-13-24(14-10-19(3)4)22(26)17-23(27)25(15-11-20(5)6)16-12-21(7)8/h18-21H,9-17H2,1-8H3
InChIKeyIIOYIPDHCLBGSX-UHFFFAOYSA-N
XLogP5.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N,N',N'-tetrakis(3-methylbutyl)propanediamide?
The IUPAC name of N,N,N',N'-tetrakis(3-methylbutyl)propanediamide (CID 3721575) is N,N,N',N'-tetrakis(3-methylbutyl)propanediamide.
What is the SMILES notation for N,N,N',N'-tetrakis(3-methylbutyl)propanediamide?
The canonical SMILES for N,N,N',N'-tetrakis(3-methylbutyl)propanediamide is CC(C)CCN(CCC(C)C)C(=O)CC(=O)N(CCC(C)C)CCC(C)C.
What is the InChIKey of N,N,N',N'-tetrakis(3-methylbutyl)propanediamide?
The InChIKey is IIOYIPDHCLBGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O2/c1-18(2)9-13-24(14-10-19(3)4)22(26)17-23(27)25(15-11-20(5)6)16-12-21(7)8/h18-21H,9-17H2,1-8H3.
What are the key properties of N,N,N',N'-tetrakis(3-methylbutyl)propanediamide?
N,N,N',N'-tetrakis(3-methylbutyl)propanediamide has a molecular weight of 382.63 g/mol, XLogP of 5.22, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis(3-methylbutyl)propanediamide is sourced from PubChem (CID 3721575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).