ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene

C31H54N4O3 — CID 142972317

IUPACethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene
SMILESC=O.C=O.CC.CCC=O.CNCCCCN1CCN(c2cccc(NC)c2)CC1.Cc1ccc(C)cc1
InChIInChI=1S/C16H28N4.C8H10.C3H6O.C2H6.2CH2O/c1-17-8-3-4-9-19-10-12-20(13-11-19)16-7-5-6-15(14-16)18-2;1-7-3-5-8(2)6-4-7;1-2-3-4;3*1-2/h5-7,14,17-18H,3-4,8-13H2,1-2H3;3-6H,1-2H3;3H,2H2,1H3;1-2H3;2*1H2
InChIKeyMTHXHVFLBGRCFO-UHFFFAOYSA-N
MW530.80 g/mol
LogP5.41
Rot. Bonds8

About ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene

ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene (PubChem CID 142972317) has the molecular formula C31H54N4O3 and a molecular weight of 530.80 g/mol. Its IUPAC name is ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene.

Molecular Properties

Compound Nameethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene
PubChem CID142972317
Molecular FormulaC31H54N4O3
Molecular Weight530.80 g/mol
Exact Mass530.42
IUPAC Nameethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene
SMILESC=O.C=O.CC.CCC=O.CNCCCCN1CCN(c2cccc(NC)c2)CC1.Cc1ccc(C)cc1
InChIInChI=1S/C16H28N4.C8H10.C3H6O.C2H6.2CH2O/c1-17-8-3-4-9-19-10-12-20(13-11-19)16-7-5-6-15(14-16)18-2;1-7-3-5-8(2)6-4-7;1-2-3-4;3*1-2/h5-7,14,17-18H,3-4,8-13H2,1-2H3;3-6H,1-2H3;3H,2H2,1H3;1-2H3;2*1H2
InChIKeyMTHXHVFLBGRCFO-UHFFFAOYSA-N
XLogP5.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.80
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

formaldehyde;N-[3-[4-[4-(methylamino)butyl]piperazin-1-yl]phenyl]acetamide;1,4-xylene
CID 142930555
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
[4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene
CID 142930542
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propane-1-sulfonamide
CID 60580865
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]pentan-1-amine
CID 62573588
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
4-(methylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 54862533
N-[3-[4-[4-(dimethylamino)butyl]piperazin-1-yl]phenyl]acetamide
CID 142930531
N-[3-(azepan-1-yl)phenyl]-4-(methylamino)butanamide;dihydrochloride
CID 119892130
1-[3-(2,2-dimethylpropanoylamino)phenyl]-4-[4-(4-methyl-N-sulfinatoanilino)butyl]piperazine
CID 67013257
2-(4-ethoxyphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]acetamide
CID 34246704

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene?
The IUPAC name of ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene (CID 142972317) is ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene.
What is the SMILES notation for ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene?
The canonical SMILES for ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene is C=O.C=O.CC.CCC=O.CNCCCCN1CCN(c2cccc(NC)c2)CC1.Cc1ccc(C)cc1.
What is the InChIKey of ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene?
The InChIKey is MTHXHVFLBGRCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.C8H10.C3H6O.C2H6.2CH2O/c1-17-8-3-4-9-19-10-12-20(13-11-19)16-7-5-6-15(14-16)18-2;1-7-3-5-8(2)6-4-7;1-2-3-4;3*1-2/h5-7,14,17-18H,3-4,8-13H2,1-2H3;3-6H,1-2H3;3H,2H2,1H3;1-2H3;2*1H2.
What are the key properties of ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene?
ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene has a molecular weight of 530.80 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene is sourced from PubChem (CID 142972317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).