butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide

C29H44N4O6 — CID 46905422

IUPACbutanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide
SMILESCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)C(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C25H38N4O2.C4H6O4/c1-19(2)25(30)26(5)17-21-11-12-22(27(21)6)18-28-13-15-29(16-14-28)23-9-7-8-10-24(23)31-20(3)4;5-3(6)1-2-4(7)8/h7-12,19-20H,13-18H2,1-6H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyPXILWZJVXHFFTF-UHFFFAOYSA-N
MW544.69 g/mol
LogP3.68
Rot. Bonds11

About butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide

butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide (PubChem CID 46905422) has the molecular formula C29H44N4O6 and a molecular weight of 544.69 g/mol. Its IUPAC name is butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide.

Molecular Properties

Compound Namebutanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide
PubChem CID46905422
Molecular FormulaC29H44N4O6
Molecular Weight544.69 g/mol
Exact Mass544.33
IUPAC Namebutanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide
SMILESCC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)C(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C25H38N4O2.C4H6O4/c1-19(2)25(30)26(5)17-21-11-12-22(27(21)6)18-28-13-15-29(16-14-28)23-9-7-8-10-24(23)31-20(3)4;5-3(6)1-2-4(7)8/h7-12,19-20H,13-18H2,1-6H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyPXILWZJVXHFFTF-UHFFFAOYSA-N
XLogP3.68
TPSA115.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide?
The IUPAC name of butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide (CID 46905422) is butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide.
What is the SMILES notation for butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide?
The canonical SMILES for butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide is CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)C(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide?
The InChIKey is PXILWZJVXHFFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2.C4H6O4/c1-19(2)25(30)26(5)17-21-11-12-22(27(21)6)18-28-13-15-29(16-14-28)23-9-7-8-10-24(23)31-20(3)4;5-3(6)1-2-4(7)8/h7-12,19-20H,13-18H2,1-6H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide?
butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide has a molecular weight of 544.69 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;N,2-dimethyl-N-[[1-methyl-5-[[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methyl]pyrrol-2-yl]methyl]propanamide is sourced from PubChem (CID 46905422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).