4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride

C19H28Cl2N4O3 — CID 167881640

IUPAC4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCC(=O)C1CNC(C(=O)Nc2cccc(N3CCN(C(C)=O)CC3)c2)C1.Cl.Cl
InChIInChI=1S/C19H26N4O3.2ClH/c1-13(24)15-10-18(20-12-15)19(26)21-16-4-3-5-17(11-16)23-8-6-22(7-9-23)14(2)25;;/h3-5,11,15,18,20H,6-10,12H2,1-2H3,(H,21,26);2*1H
InChIKeyVBTGTNOEFQTBMX-UHFFFAOYSA-N
MW431.36 g/mol
LogP1.70
Rot. Bonds4

About 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride

4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 167881640) has the molecular formula C19H28Cl2N4O3 and a molecular weight of 431.36 g/mol. Its IUPAC name is 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID167881640
Molecular FormulaC19H28Cl2N4O3
Molecular Weight431.36 g/mol
Exact Mass430.15
IUPAC Name4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCC(=O)C1CNC(C(=O)Nc2cccc(N3CCN(C(C)=O)CC3)c2)C1.Cl.Cl
InChIInChI=1S/C19H26N4O3.2ClH/c1-13(24)15-10-18(20-12-15)19(26)21-16-4-3-5-17(11-16)23-8-6-22(7-9-23)14(2)25;;/h3-5,11,15,18,20H,6-10,12H2,1-2H3,(H,21,26);2*1H
InChIKeyVBTGTNOEFQTBMX-UHFFFAOYSA-N
XLogP1.70
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-N-(3-pyrrolidin-1-ylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 119857481
N-[3-(azepan-1-yl)phenyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119892146
N-[3-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]-4-hydroxypyrrolidine-2-carboxamide;trihydrochloride
CID 119902667
N-[3-(4-acetylpiperazin-1-yl)phenyl]-4-fluoro-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
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4-acetyl-N-[3-(6-chloro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 167952177
N-(3-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 60928576
N-[3-(4-acetylpiperazin-1-yl)phenyl]propane-1-sulfonamide
CID 110368214
1-[3-(4-acetylpiperazin-1-yl)phenyl]-3-benzylurea
CID 110368197
N-(3-acetylphenyl)-2-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
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3-[[(2S,4S)-4-methylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 126757719
1-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]ethanone
CID 90513796
(2R)-2-amino-N-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]propanamide
CID 120873876

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 167881640) is 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride is CC(=O)C1CNC(C(=O)Nc2cccc(N3CCN(C(C)=O)CC3)c2)C1.Cl.Cl.
What is the InChIKey of 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is VBTGTNOEFQTBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.2ClH/c1-13(24)15-10-18(20-12-15)19(26)21-16-4-3-5-17(11-16)23-8-6-22(7-9-23)14(2)25;;/h3-5,11,15,18,20H,6-10,12H2,1-2H3,(H,21,26);2*1H.
What are the key properties of 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride?
4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 431.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(4-acetylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 167881640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).