1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide

C26H38N2O — CID 3814014

IUPAC1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide
SMILESCCCCn1c(-c2cc3c(cc2CC)C(C)(C)CCC3(C)C)cc(C(N)=O)c1C
InChIInChI=1S/C26H38N2O/c1-8-10-13-28-17(3)19(24(27)29)16-23(28)20-15-22-21(14-18(20)9-2)25(4,5)11-12-26(22,6)7/h14-16H,8-13H2,1-7H3,(H2,27,29)
InChIKeyQAYKZJXNNDXCRA-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.27
Rot. Bonds6

About 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide

1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide (PubChem CID 3814014) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide
PubChem CID3814014
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide
SMILESCCCCn1c(-c2cc3c(cc2CC)C(C)(C)CCC3(C)C)cc(C(N)=O)c1C
InChIInChI=1S/C26H38N2O/c1-8-10-13-28-17(3)19(24(27)29)16-23(28)20-15-22-21(14-18(20)9-2)25(4,5)11-12-26(22,6)7/h14-16H,8-13H2,1-7H3,(H2,27,29)
InChIKeyQAYKZJXNNDXCRA-UHFFFAOYSA-N
XLogP6.27
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide (CID 3814014) is 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide is CCCCn1c(-c2cc3c(cc2CC)C(C)(C)CCC3(C)C)cc(C(N)=O)c1C.
What is the InChIKey of 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide?
The InChIKey is QAYKZJXNNDXCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O/c1-8-10-13-28-17(3)19(24(27)29)16-23(28)20-15-22-21(14-18(20)9-2)25(4,5)11-12-26(22,6)7/h14-16H,8-13H2,1-7H3,(H2,27,29).
What are the key properties of 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide?
1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide has a molecular weight of 394.60 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 3814014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).