3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

C19H22ClN3O3 — CID 109030101

IUPAC3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(NCCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-14-4-5-15(13-16(14)20)21-7-6-18(24)22-8-10-23(11-9-22)19(25)17-3-2-12-26-17/h2-5,12-13,21H,6-11H2,1H3
InChIKeyZQAONENIVNQKQB-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.03
Rot. Bonds5

About 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one

3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 109030101) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID109030101
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(NCCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-14-4-5-15(13-16(14)20)21-7-6-18(24)22-8-10-23(11-9-22)19(25)17-3-2-12-26-17/h2-5,12-13,21H,6-11H2,1H3
InChIKeyZQAONENIVNQKQB-UHFFFAOYSA-N
XLogP3.03
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dichloroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004702
2-(3-chloro-4-fluoroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004662
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-[(5-methyl-1,2-oxazol-3-yl)amino]propan-1-one
CID 109030150
3-(2,4-difluoroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030134
3-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 109029310
2-(3-chloroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004656
2-(4-chloro-2-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004660
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
2-(4-fluoroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004654
2-(3-fluoroanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 109004693
2-[[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]amino]benzonitrile
CID 109030143
tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543198

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one (CID 109030101) is 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is Cc1ccc(NCCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZQAONENIVNQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-14-4-5-15(13-16(14)20)21-7-6-18(24)22-8-10-23(11-9-22)19(25)17-3-2-12-26-17/h2-5,12-13,21H,6-11H2,1H3.
What are the key properties of 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one?
3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 375.86 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109030101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).