1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide

C30H34Cl2N4O5 — CID 71167915

IUPAC1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide
SMILESCOc1cccc(NC2(C(N)=O)CCN(CCOC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4ccco4)C3)CC2)c1
InChIInChI=1S/C30H34Cl2N4O5/c1-39-23-5-2-4-22(19-23)34-29(28(33)38)9-12-35(13-10-29)15-17-41-30(21-7-8-24(31)25(32)18-21)11-14-36(20-30)27(37)26-6-3-16-40-26/h2-8,16,18-19,34H,9-15,17,20H2,1H3,(H2,33,38)
InChIKeyJGVIUJUBACOTAT-UHFFFAOYSA-N
MW601.53 g/mol
LogP4.78
Rot. Bonds10

About 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide

1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide (PubChem CID 71167915) has the molecular formula C30H34Cl2N4O5 and a molecular weight of 601.53 g/mol. Its IUPAC name is 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide
PubChem CID71167915
Molecular FormulaC30H34Cl2N4O5
Molecular Weight601.53 g/mol
Exact Mass600.19
IUPAC Name1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide
SMILESCOc1cccc(NC2(C(N)=O)CCN(CCOC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4ccco4)C3)CC2)c1
InChIInChI=1S/C30H34Cl2N4O5/c1-39-23-5-2-4-22(19-23)34-29(28(33)38)9-12-35(13-10-29)15-17-41-30(21-7-8-24(31)25(32)18-21)11-14-36(20-30)27(37)26-6-3-16-40-26/h2-8,16,18-19,34H,9-15,17,20H2,1H3,(H2,33,38)
InChIKeyJGVIUJUBACOTAT-UHFFFAOYSA-N
XLogP4.78
TPSA110.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-anilino-1-[2-[1-(benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]piperidine-4-carboxamide
CID 70931323
8-[2-[1-(cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 10054545
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
N-[1-[2-[1-benzyl-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]oxyethyl]-4-phenylpiperidin-4-yl]acetamide;hydrochloride
CID 19692485
methyl 1-ethyl-4-(3-methoxyanilino)piperidine-4-carboxylate
CID 60993286
3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl furan-2-carboxylate
CID 15572537
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
4-anilino-1-[(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine-4-carboxamide
CID 154033614
1-[(4-fluorophenyl)methyl]-4-(3-methoxyanilino)-N-methylpiperidine-4-carboxamide
CID 155879440
1-[2-[3-(3,4-dichlorophenyl)-1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
1-benzyl-4-((1,2,3,4,5,6-13C6)cyclohexatrienylamino)piperidine-4-carboxamide
CID 45040221

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide (CID 71167915) is 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide is COc1cccc(NC2(C(N)=O)CCN(CCOC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4ccco4)C3)CC2)c1.
What is the InChIKey of 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
The InChIKey is JGVIUJUBACOTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O5/c1-39-23-5-2-4-22(19-23)34-29(28(33)38)9-12-35(13-10-29)15-17-41-30(21-7-8-24(31)25(32)18-21)11-14-36(20-30)27(37)26-6-3-16-40-26/h2-8,16,18-19,34H,9-15,17,20H2,1H3,(H2,33,38).
What are the key properties of 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide?
1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide has a molecular weight of 601.53 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3,4-dichlorophenyl)-1-(furan-2-carbonyl)pyrrolidin-3-yl]oxyethyl]-4-(3-methoxyanilino)piperidine-4-carboxamide is sourced from PubChem (CID 71167915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).