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

C21H20ClN3O2 — CID 100769931

IUPAC4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
SMILESCOc1ccc(OCCn2c(C#N)cc(N)c2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O2/c1-26-18-6-8-19(9-7-18)27-11-10-25-17(14-23)13-20(24)21(25)12-15-2-4-16(22)5-3-15/h2-9,13H,10-12,24H2,1H3
InChIKeySNQKABNCNMTLND-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.27
Rot. Bonds7

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

4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile (PubChem CID 100769931) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
PubChem CID100769931
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
SMILESCOc1ccc(OCCn2c(C#N)cc(N)c2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O2/c1-26-18-6-8-19(9-7-18)27-11-10-25-17(14-23)13-20(24)21(25)12-15-2-4-16(22)5-3-15/h2-9,13H,10-12,24H2,1H3
InChIKeySNQKABNCNMTLND-UHFFFAOYSA-N
XLogP4.27
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769736
4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100769894
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
CID 100770010
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-methylpyrrole-2-carbonitrile
CID 100769987
4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
CID 100768502
4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100767744
4-amino-1-(2-methoxyethyl)-5-(4-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774574
1-(3-chloropropoxy)-4-[(4-methoxyphenyl)methyl]benzene
CID 144539206
1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile
CID 84616542
4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile
CID 133168334
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile
CID 100768781

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile (CID 100769931) is 4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile is COc1ccc(OCCn2c(C#N)cc(N)c2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile?
The InChIKey is SNQKABNCNMTLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-26-18-6-8-19(9-7-18)27-11-10-25-17(14-23)13-20(24)21(25)12-15-2-4-16(22)5-3-15/h2-9,13H,10-12,24H2,1H3.
What are the key properties of 4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile?
4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile has a molecular weight of 381.86 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100769931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).