1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine

C16H20IN3 — CID 175085659

IUPAC1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine
SMILESCc1cc(-c2cc(I)c[nH]2)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H20IN3/c1-12-9-13(15-10-14(17)11-18-15)3-4-16(12)20-7-5-19(2)6-8-20/h3-4,9-11,18H,5-8H2,1-2H3
InChIKeyDQQSHKHHFWDAAO-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.35
Rot. Bonds2

About 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine

1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine (PubChem CID 175085659) has the molecular formula C16H20IN3 and a molecular weight of 381.26 g/mol. Its IUPAC name is 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine
PubChem CID175085659
Molecular FormulaC16H20IN3
Molecular Weight381.26 g/mol
Exact Mass381.07
IUPAC Name1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine
SMILESCc1cc(-c2cc(I)c[nH]2)ccc1N1CCN(C)CC1
InChIInChI=1S/C16H20IN3/c1-12-9-13(15-10-14(17)11-18-15)3-4-16(12)20-7-5-19(2)6-8-20/h3-4,9-11,18H,5-8H2,1-2H3
InChIKeyDQQSHKHHFWDAAO-UHFFFAOYSA-N
XLogP3.35
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine 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-methyl-4-[2-methyl-4-(6-methyl-3-pyridinyl)phenyl]piperazine
CID 144901537
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 170593153
1-(4-methoxy-2-methylphenyl)-4-methylpiperazine
CID 21363831
3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 175089364
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274683
[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1,3-oxazolidin-3-yl)methanone
CID 146274855
N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 146274798
[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanone
CID 146274926
4,5-dimethyl-2-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazole;formamide
CID 175086328
2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274857
tert-butyl N-[2-[4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenoxy]ethyl]carbamate
CID 155777215

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine?
The IUPAC name of 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine (CID 175085659) is 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine?
The canonical SMILES for 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine is Cc1cc(-c2cc(I)c[nH]2)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine?
The InChIKey is DQQSHKHHFWDAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20IN3/c1-12-9-13(15-10-14(17)11-18-15)3-4-16(12)20-7-5-19(2)6-8-20/h3-4,9-11,18H,5-8H2,1-2H3.
What are the key properties of 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine?
1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine has a molecular weight of 381.26 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-iodo-1H-pyrrol-2-yl)-2-methylphenyl]-4-methylpiperazine is sourced from PubChem (CID 175085659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).