butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide

C27H40N4O6 — CID 46905398

IUPACbutanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide
SMILESCOc1ccccc1N1CCN(Cc2ccc(CN(C(C)=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C23H34N4O2.C4H6O4/c1-18(2)27(19(3)28)17-21-11-10-20(24(21)4)16-25-12-14-26(15-13-25)22-8-6-7-9-23(22)29-5;5-3(6)1-2-4(7)8/h6-11,18H,12-17H2,1-5H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyKKOJXBFXJLMVQK-UHFFFAOYSA-N
MW516.64 g/mol
LogP3.05
Rot. Bonds10

About butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide

butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide (PubChem CID 46905398) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Namebutanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide
PubChem CID46905398
Molecular FormulaC27H40N4O6
Molecular Weight516.64 g/mol
Exact Mass516.29
IUPAC Namebutanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide
SMILESCOc1ccccc1N1CCN(Cc2ccc(CN(C(C)=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C23H34N4O2.C4H6O4/c1-18(2)27(19(3)28)17-21-11-10-20(24(21)4)16-25-12-14-26(15-13-25)22-8-6-7-9-23(22)29-5;5-3(6)1-2-4(7)8/h6-11,18H,12-17H2,1-5H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyKKOJXBFXJLMVQK-UHFFFAOYSA-N
XLogP3.05
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylcyclohexanecarboxamide
CID 11798444
butanedioic acid;N-methyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propane-2-sulfonamide
CID 46905421
butanedioic acid;N,1-dimethyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrole-2-carboxamide
CID 46905402
butanedioic acid;1-[[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-methylpyrrol-2-yl]methyl]piperidin-2-one
CID 46905409
N-butan-2-yl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113159072
2-[2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]phenyl]acetic acid
CID 174365848
1-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]azocan-2-one
CID 15724479
propan-2-yl 3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoate
CID 110186525
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160777
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide?
The IUPAC name of butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide (CID 46905398) is butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide?
The canonical SMILES for butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide is COc1ccccc1N1CCN(Cc2ccc(CN(C(C)=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide?
The InChIKey is KKOJXBFXJLMVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.C4H6O4/c1-18(2)27(19(3)28)17-21-11-10-20(24(21)4)16-25-12-14-26(15-13-25)22-8-6-7-9-23(22)29-5;5-3(6)1-2-4(7)8/h6-11,18H,12-17H2,1-5H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide?
butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide has a molecular weight of 516.64 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;N-[[5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 46905398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).