[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate

C12H18N2O2 — CID 136672589

IUPAC[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
SMILESCCCCCC(=O)O/N=C(/C)c1cc[nH]c1
InChIInChI=1S/C12H18N2O2/c1-3-4-5-6-12(15)16-14-10(2)11-7-8-13-9-11/h7-9,13H,3-6H2,1-2H3/b14-10-
InChIKeyHTPXPMBGHZEXKU-UVTDQMKNSA-N
MW222.29 g/mol
LogP2.86
Rot. Bonds6

About [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate

[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate (PubChem CID 136672589) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate.

Molecular Properties

Compound Name[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
PubChem CID136672589
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
SMILESCCCCCC(=O)O/N=C(/C)c1cc[nH]c1
InChIInChI=1S/C12H18N2O2/c1-3-4-5-6-12(15)16-14-10(2)11-7-8-13-9-11/h7-9,13H,3-6H2,1-2H3/b14-10-
InChIKeyHTPXPMBGHZEXKU-UVTDQMKNSA-N
XLogP2.86
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1H-pyrrol-3-yl)decan-1-one
CID 65448370
[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate
CID 10250414
(octan-2-ylideneamino) hexanoate
CID 142734724
[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate
CID 2800100
[bis(dimethylamino)methylideneamino] dodecanoate
CID 141191449
diphenylsilyl octadecanoate
CID 123727369
[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate
CID 154134609
(4-acetylphenyl) hexanoate
CID 12627444
[(Z)-1-[4-(aminomethyl)phenyl]ethylideneamino] butyl carbonate
CID 142232293
(ethylideneamino) tetradecanoate
CID 57011999
3-(4-butylphenyl)-1-(1H-pyrrol-3-yl)prop-2-en-1-one
CID 123173943
[[2-amino-1-(2-amino-1,3-thiazol-4-yl)-2-oxoethylidene]amino] hexadecanoate
CID 139662591

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate?
The IUPAC name of [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate (CID 136672589) is [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate.
What is the SMILES notation for [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate?
The canonical SMILES for [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate is CCCCCC(=O)O/N=C(/C)c1cc[nH]c1.
What is the InChIKey of [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate?
The InChIKey is HTPXPMBGHZEXKU-UVTDQMKNSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-4-5-6-12(15)16-14-10(2)11-7-8-13-9-11/h7-9,13H,3-6H2,1-2H3/b14-10-.
What are the key properties of [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate?
[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate has a molecular weight of 222.29 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate is sourced from PubChem (CID 136672589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).