2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

C24H29Cl2N5O2 — CID 44586910

IUPAC2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(C(=O)c2ccncc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2N5O2/c1-28(19-4-5-21(25)22(26)14-19)17-23(32)31-13-12-30(24(33)18-6-8-27-9-7-18)16-20(31)15-29-10-2-3-11-29/h4-9,14,20H,2-3,10-13,15-17H2,1H3
InChIKeyBJGKODHJGKKTRG-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.27
Rot. Bonds6

About 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone

2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 44586910) has the molecular formula C24H29Cl2N5O2 and a molecular weight of 490.44 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID44586910
Molecular FormulaC24H29Cl2N5O2
Molecular Weight490.44 g/mol
Exact Mass489.17
IUPAC Name2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
SMILESCN(CC(=O)N1CCN(C(=O)c2ccncc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H29Cl2N5O2/c1-28(19-4-5-21(25)22(26)14-19)17-23(32)31-13-12-30(24(33)18-6-8-27-9-7-18)16-20(31)15-29-10-2-3-11-29/h4-9,14,20H,2-3,10-13,15-17H2,1H3
InChIKeyBJGKODHJGKKTRG-UHFFFAOYSA-N
XLogP3.27
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichloro-N-methylanilino)-1-[4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 44586974
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 70362034
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 18394531
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 162111340
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 18394530

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone (CID 44586910) is 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is CN(CC(=O)N1CCN(C(=O)c2ccncc2)CC1CN1CCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is BJGKODHJGKKTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O2/c1-28(19-4-5-21(25)22(26)14-19)17-23(32)31-13-12-30(24(33)18-6-8-27-9-7-18)16-20(31)15-29-10-2-3-11-29/h4-9,14,20H,2-3,10-13,15-17H2,1H3.
What are the key properties of 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone?
2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 490.44 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylanilino)-1-[4-(pyridine-4-carbonyl)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 44586910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).