1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride

C19H25Cl2N5O — CID 66897535

IUPAC1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cccn1CCC(N)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N5O.2ClH/c20-15-17-7-4-9-22(17)10-8-18(21)19(25)24-13-11-23(12-14-24)16-5-2-1-3-6-16;;/h1-7,9,18H,8,10-14,21H2;2*1H
InChIKeyMCNFDDRVBWHJHT-UHFFFAOYSA-N
MW410.35 g/mol
LogP2.27
Rot. Bonds5

About 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride

1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride (PubChem CID 66897535) has the molecular formula C19H25Cl2N5O and a molecular weight of 410.35 g/mol. Its IUPAC name is 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride
PubChem CID66897535
Molecular FormulaC19H25Cl2N5O
Molecular Weight410.35 g/mol
Exact Mass409.14
IUPAC Name1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1cccn1CCC(N)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H23N5O.2ClH/c20-15-17-7-4-9-22(17)10-8-18(21)19(25)24-13-11-23(12-14-24)16-5-2-1-3-6-16;;/h1-7,9,18H,8,10-14,21H2;2*1H
InChIKeyMCNFDDRVBWHJHT-UHFFFAOYSA-N
XLogP2.27
TPSA78.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-amino-4-(2-cyanopyrrol-1-yl)butanoyl]piperidin-4-yl]butanoic acid
CID 143877681
1-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-amino-4-oxobutyl]pyrrole-2-carbonitrile
CID 66900244
2-amino-1-(4-phenylpiperazin-1-yl)pentan-1-one
CID 43650090
(2S)-2-amino-4-methylsulfanyl-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 22691873
2-amino-3-phenyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119860769
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119827481
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
2-amino-N-[(4-chlorophenyl)methyl]-4-(2-cyanopyrrol-1-yl)-N-methylbutanamide;hydrochloride
CID 66989410
2-methyl-3-(methylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119826867
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
1-[3-[(4-amino-3,5-dichlorophenyl)sulfanylamino]-4-(azepan-1-yl)-4-oxobutyl]pyrrole-2-carbonitrile
CID 143877407
4-[4-(2-amino-3-phenylpropanoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 119843909

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride?
The IUPAC name of 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride (CID 66897535) is 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride.
What is the SMILES notation for 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride?
The canonical SMILES for 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1cccn1CCC(N)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride?
The InChIKey is MCNFDDRVBWHJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.2ClH/c20-15-17-7-4-9-22(17)10-8-18(21)19(25)24-13-11-23(12-14-24)16-5-2-1-3-6-16;;/h1-7,9,18H,8,10-14,21H2;2*1H.
What are the key properties of 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride?
1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride has a molecular weight of 410.35 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-oxo-4-(4-phenylpiperazin-1-yl)butyl]pyrrole-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 66897535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).