butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline

C41H64N4O — CID 143672773

IUPACbutane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline
SMILESC=C(c1ccc(C)c(NC)c1)N1CCC(c2ccc(CC)cc2)CC1.CCCC.CCCC.CCCCNc1ccc(C=O)cn1
InChIInChI=1S/C23H30N2.C10H14N2O.2C4H10/c1-5-19-7-10-20(11-8-19)21-12-14-25(15-13-21)18(3)22-9-6-17(2)23(16-22)24-4;1-2-3-6-11-10-5-4-9(8-13)7-12-10;2*1-3-4-2/h6-11,16,21,24H,3,5,12-15H2,1-2,4H3;4-5,7-8H,2-3,6H2,1H3,(H,11,12);2*3-4H2,1-2H3
InChIKeyMGMDFSIVKWWUIG-UHFFFAOYSA-N
MW628.99 g/mol
LogP11.17
Rot. Bonds12

About butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline

butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline (PubChem CID 143672773) has the molecular formula C41H64N4O and a molecular weight of 628.99 g/mol. Its IUPAC name is butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline.

Molecular Properties

Compound Namebutane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline
PubChem CID143672773
Molecular FormulaC41H64N4O
Molecular Weight628.99 g/mol
Exact Mass628.51
IUPAC Namebutane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline
SMILESC=C(c1ccc(C)c(NC)c1)N1CCC(c2ccc(CC)cc2)CC1.CCCC.CCCC.CCCCNc1ccc(C=O)cn1
InChIInChI=1S/C23H30N2.C10H14N2O.2C4H10/c1-5-19-7-10-20(11-8-19)21-12-14-25(15-13-21)18(3)22-9-6-17(2)23(16-22)24-4;1-2-3-6-11-10-5-4-9(8-13)7-12-10;2*1-3-4-2/h6-11,16,21,24H,3,5,12-15H2,1-2,4H3;4-5,7-8H,2-3,6H2,1H3,(H,11,12);2*3-4H2,1-2H3
InChIKeyMGMDFSIVKWWUIG-UHFFFAOYSA-N
XLogP11.17
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.99
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[5-[1-[4-[4-(aminomethyl)phenyl]piperidin-1-yl]ethenyl]-2-methylphenyl]methanesulfonamide
CID 89265421
6-[[2,2-dimethyl-3-(methylamino)propyl]amino]-N-[5-[4-(4-methoxyphenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-3-carboxamide
CID 143672762
N-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]cyclopropanecarboxamide
CID 89273037
ethane;formaldehyde;4-[1-[1-[4-methyl-3-[[methylidene-[(4-methylphenyl)methyl]-oxo-λ6-sulfanyl]amino]phenyl]ethenyl]piperidin-4-yl]benzonitrile
CID 143698923
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-[3-(methylamino)propyl]urea;formaldehyde;2-methylpropane
CID 143698630
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(3-methylbutan-2-yl)urea
CID 143698584
N,N-dimethyl-5-[2-methyl-5-[1-(4-phenylpiperidin-1-yl)ethenyl]phenyl]pyridin-2-amine;formaldehyde
CID 143672794
1-[5-[1-[4-(4-cyanophenyl)piperidin-1-yl]ethenyl]-2-methylphenyl]-3-(2-pyridin-2-ylethyl)urea
CID 143698728
1-[2-[6-(butylamino)-3-pyridinyl]pyrrolidin-1-yl]ethanone
CID 102540287
[6-[2-(methylamino)ethylamino]-3-pyridinyl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 95215160
N-butan-2-yl-6-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylanilino]pyridine-3-carboxamide
CID 126514803
N-butyl-5-(1-methylpyrrolidin-2-yl)pyridin-2-amine
CID 102540283

Frequently Asked Questions

What is the IUPAC name of butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline?
The IUPAC name of butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline (CID 143672773) is butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline.
What is the SMILES notation for butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline?
The canonical SMILES for butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline is C=C(c1ccc(C)c(NC)c1)N1CCC(c2ccc(CC)cc2)CC1.CCCC.CCCC.CCCCNc1ccc(C=O)cn1.
What is the InChIKey of butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline?
The InChIKey is MGMDFSIVKWWUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2.C10H14N2O.2C4H10/c1-5-19-7-10-20(11-8-19)21-12-14-25(15-13-21)18(3)22-9-6-17(2)23(16-22)24-4;1-2-3-6-11-10-5-4-9(8-13)7-12-10;2*1-3-4-2/h6-11,16,21,24H,3,5,12-15H2,1-2,4H3;4-5,7-8H,2-3,6H2,1H3,(H,11,12);2*3-4H2,1-2H3.
What are the key properties of butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline?
butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline has a molecular weight of 628.99 g/mol, XLogP of 11.17, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;6-(butylamino)pyridine-3-carbaldehyde;5-[1-[4-(4-ethylphenyl)piperidin-1-yl]ethenyl]-N,2-dimethylaniline is sourced from PubChem (CID 143672773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).