4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile

C21H20ClN3O — CID 100769736

IUPAC4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
SMILESCc1ccc(OCCn2c(C#N)cc(N)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H20ClN3O/c1-15-5-7-19(8-6-15)26-10-9-25-18(14-23)13-20(24)21(25)12-16-3-2-4-17(22)11-16/h2-8,11,13H,9-10,12,24H2,1H3
InChIKeyUACDRLAOQHJUKL-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.57
Rot. Bonds6

About 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile

4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile (PubChem CID 100769736) has the molecular formula C21H20ClN3O and a molecular weight of 365.86 g/mol. Its IUPAC name is 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
PubChem CID100769736
Molecular FormulaC21H20ClN3O
Molecular Weight365.86 g/mol
Exact Mass365.13
IUPAC Name4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
SMILESCc1ccc(OCCn2c(C#N)cc(N)c2Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H20ClN3O/c1-15-5-7-19(8-6-15)26-10-9-25-18(14-23)13-20(24)21(25)12-16-3-2-4-17(22)11-16/h2-8,11,13H,9-10,12,24H2,1H3
InChIKeyUACDRLAOQHJUKL-UHFFFAOYSA-N
XLogP4.57
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769931
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-methylpyrrole-2-carbonitrile
CID 100769987
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
CID 100770010
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
4-amino-1,5-bis[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100768333
4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100769894
4-amino-1-benzyl-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773692
4-amino-1-(2-methoxyethyl)-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773744
1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile
CID 84616542
4-amino-1-benzyl-5-(3-chlorophenoxy)pyrrole-2-carbonitrile
CID 100773935
2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide
CID 100768697
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile (CID 100769736) is 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile is Cc1ccc(OCCn2c(C#N)cc(N)c2Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile?
The InChIKey is UACDRLAOQHJUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O/c1-15-5-7-19(8-6-15)26-10-9-25-18(14-23)13-20(24)21(25)12-16-3-2-4-17(22)11-16/h2-8,11,13H,9-10,12,24H2,1H3.
What are the key properties of 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile?
4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile has a molecular weight of 365.86 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100769736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).