N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide

C20H28N2O2 — CID 118445166

IUPACN-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide
SMILESC=C1C=CC(=O)N1CCCC(=O)NC1=CC=C(CCC(C)C)CC1
InChIInChI=1S/C20H28N2O2/c1-15(2)6-8-17-9-11-18(12-10-17)21-19(23)5-4-14-22-16(3)7-13-20(22)24/h7,9,11,13,15H,3-6,8,10,12,14H2,1-2H3,(H,21,23)
InChIKeyLMKSEQPKYARLRO-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.84
Rot. Bonds8

About N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide

N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide (PubChem CID 118445166) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide.

Molecular Properties

Compound NameN-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide
PubChem CID118445166
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC NameN-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide
SMILESC=C1C=CC(=O)N1CCCC(=O)NC1=CC=C(CCC(C)C)CC1
InChIInChI=1S/C20H28N2O2/c1-15(2)6-8-17-9-11-18(12-10-17)21-19(23)5-4-14-22-16(3)7-13-20(22)24/h7,9,11,13,15H,3-6,8,10,12,14H2,1-2H3,(H,21,23)
InChIKeyLMKSEQPKYARLRO-UHFFFAOYSA-N
XLogP3.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide?
The IUPAC name of N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide (CID 118445166) is N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide.
What is the SMILES notation for N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide?
The canonical SMILES for N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide is C=C1C=CC(=O)N1CCCC(=O)NC1=CC=C(CCC(C)C)CC1.
What is the InChIKey of N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide?
The InChIKey is LMKSEQPKYARLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15(2)6-8-17-9-11-18(12-10-17)21-19(23)5-4-14-22-16(3)7-13-20(22)24/h7,9,11,13,15H,3-6,8,10,12,14H2,1-2H3,(H,21,23).
What are the key properties of N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide?
N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide has a molecular weight of 328.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbutyl)cyclohexa-1,3-dien-1-yl]-4-(2-methylidene-5-oxopyrrol-1-yl)butanamide is sourced from PubChem (CID 118445166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).