2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide

C29H47NO — CID 11796655

IUPAC2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide
SMILESCCCC(CCC)N(C(=O)C1c2ccccc2C=CC1C(C)CC)C(CCC)CCC
InChIInChI=1S/C29H47NO/c1-7-14-24(15-8-2)30(25(16-9-3)17-10-4)29(31)28-26(22(6)11-5)21-20-23-18-12-13-19-27(23)28/h12-13,18-22,24-26,28H,7-11,14-17H2,1-6H3
InChIKeyWXQQCNKMQNHVGI-UHFFFAOYSA-N
MW425.70 g/mol
LogP8.23
Rot. Bonds13

About 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide

2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide (PubChem CID 11796655) has the molecular formula C29H47NO and a molecular weight of 425.70 g/mol. Its IUPAC name is 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide
PubChem CID11796655
Molecular FormulaC29H47NO
Molecular Weight425.70 g/mol
Exact Mass425.37
IUPAC Name2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide
SMILESCCCC(CCC)N(C(=O)C1c2ccccc2C=CC1C(C)CC)C(CCC)CCC
InChIInChI=1S/C29H47NO/c1-7-14-24(15-8-2)30(25(16-9-3)17-10-4)29(31)28-26(22(6)11-5)21-20-23-18-12-13-19-27(23)28/h12-13,18-22,24-26,28H,7-11,14-17H2,1-6H3
InChIKeyWXQQCNKMQNHVGI-UHFFFAOYSA-N
XLogP8.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide?
The IUPAC name of 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide (CID 11796655) is 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide.
What is the SMILES notation for 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide?
The canonical SMILES for 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide is CCCC(CCC)N(C(=O)C1c2ccccc2C=CC1C(C)CC)C(CCC)CCC.
What is the InChIKey of 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide?
The InChIKey is WXQQCNKMQNHVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO/c1-7-14-24(15-8-2)30(25(16-9-3)17-10-4)29(31)28-26(22(6)11-5)21-20-23-18-12-13-19-27(23)28/h12-13,18-22,24-26,28H,7-11,14-17H2,1-6H3.
What are the key properties of 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide?
2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide has a molecular weight of 425.70 g/mol, XLogP of 8.23, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-N,N-di(heptan-4-yl)-1,2-dihydronaphthalene-1-carboxamide is sourced from PubChem (CID 11796655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).