2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

C16H26N2O — CID 78793784

IUPAC2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CN(C)CCCC)c1C
InChIInChI=1S/C16H26N2O/c1-6-8-10-17(5)12-16(19)15-11-13(3)18(9-7-2)14(15)4/h7,11H,2,6,8-10,12H2,1,3-5H3
InChIKeyGNEWMFRGFBDPNP-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.21
Rot. Bonds8

About 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (PubChem CID 78793784) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
PubChem CID78793784
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)CN(C)CCCC)c1C
InChIInChI=1S/C16H26N2O/c1-6-8-10-17(5)12-16(19)15-11-13(3)18(9-7-2)14(15)4/h7,11H,2,6,8-10,12H2,1,3-5H3
InChIKeyGNEWMFRGFBDPNP-UHFFFAOYSA-N
XLogP3.21
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (CID 78793784) is 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is C=CCn1c(C)cc(C(=O)CN(C)CCCC)c1C.
What is the InChIKey of 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
The InChIKey is GNEWMFRGFBDPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-6-8-10-17(5)12-16(19)15-11-13(3)18(9-7-2)14(15)4/h7,11H,2,6,8-10,12H2,1,3-5H3.
What are the key properties of 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?
2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone has a molecular weight of 262.40 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 78793784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).