ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate

C17H30N2O2 — CID 66405802

IUPACethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1ccc(CNCC(C)C)c1
InChIInChI=1S/C17H30N2O2/c1-4-21-17(20)8-6-5-7-10-19-11-9-16(14-19)13-18-12-15(2)3/h9,11,14-15,18H,4-8,10,12-13H2,1-3H3
InChIKeyPVZVBUHTGMAZLK-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.36
Rot. Bonds11

About ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate

ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate (PubChem CID 66405802) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate
PubChem CID66405802
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Nameethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate
SMILESCCOC(=O)CCCCCn1ccc(CNCC(C)C)c1
InChIInChI=1S/C17H30N2O2/c1-4-21-17(20)8-6-5-7-10-19-11-9-16(14-19)13-18-12-15(2)3/h9,11,14-15,18H,4-8,10,12-13H2,1-3H3
InChIKeyPVZVBUHTGMAZLK-UHFFFAOYSA-N
XLogP3.36
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanamide
CID 66406621
ethyl 6-[3-(1-hydroxyethyl)pyrrol-1-yl]hexanoate
CID 79102011
ethyl 2-[(1-propylpyrrol-3-yl)methylamino]acetate
CID 66414373
2-methyl-3-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]propanamide
CID 66404402
N-cyclopropyl-3-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]propanamide
CID 66405210
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
CID 66404098
2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile
CID 106713558
2,2-dimethyl-3-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]propanoic acid
CID 79620778
N-[[1-(methoxymethyl)pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66404189
N-[[1-[2-(3-methoxypropoxy)ethyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 103181735
1-[(1-propylpyrrol-3-yl)methylamino]propan-2-ol
CID 66398623
2-methyl-N-[(1-propylpyrrol-3-yl)methyl]butan-1-amine
CID 66416750

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate?
The IUPAC name of ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate (CID 66405802) is ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate is CCOC(=O)CCCCCn1ccc(CNCC(C)C)c1.
What is the InChIKey of ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate?
The InChIKey is PVZVBUHTGMAZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-4-21-17(20)8-6-5-7-10-19-11-9-16(14-19)13-18-12-15(2)3/h9,11,14-15,18H,4-8,10,12-13H2,1-3H3.
What are the key properties of ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate?
ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate has a molecular weight of 294.44 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanoate is sourced from PubChem (CID 66405802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).