4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile

C21H27N5 — CID 100771974

IUPAC4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1C1CCCC1
InChIInChI=1S/C21H27N5/c22-15-19-14-20(23)21(26(19)18-8-4-5-9-18)25-12-10-24(11-13-25)16-17-6-2-1-3-7-17/h1-3,6-7,14,18H,4-5,8-13,16,23H2
InChIKeyNVVOSANUAWAWOO-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.38
Rot. Bonds4

About 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile

4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile (PubChem CID 100771974) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile
PubChem CID100771974
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile
SMILESN#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1C1CCCC1
InChIInChI=1S/C21H27N5/c22-15-19-14-20(23)21(26(19)18-8-4-5-9-18)25-12-10-24(11-13-25)16-17-6-2-1-3-7-17/h1-3,6-7,14,18H,4-5,8-13,16,23H2
InChIKeyNVVOSANUAWAWOO-UHFFFAOYSA-N
XLogP3.38
TPSA61.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100772006
4-amino-1-benzyl-5-(3-methylpiperidin-1-yl)pyrrole-2-carbonitrile
CID 133168370
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
5-(4-benzylpiperazin-1-yl)-4-methylpyridin-2-amine
CID 83970332
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
1-benzyl-4-cyclopropylpiperazine
CID 69195043
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
6-(4-benzylpiperazin-1-yl)-4-N-cyclopentylpyrimidine-4,5-diamine
CID 19139366
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
4-(4-benzylpiperazin-1-yl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 35869067

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile (CID 100771974) is 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile is N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1C1CCCC1.
What is the InChIKey of 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile?
The InChIKey is NVVOSANUAWAWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c22-15-19-14-20(23)21(26(19)18-8-4-5-9-18)25-12-10-24(11-13-25)16-17-6-2-1-3-7-17/h1-3,6-7,14,18H,4-5,8-13,16,23H2.
What are the key properties of 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile?
4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile has a molecular weight of 349.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-benzylpiperazin-1-yl)-1-cyclopentylpyrrole-2-carbonitrile is sourced from PubChem (CID 100771974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).