5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene

C39H54N4 — CID 144514353

IUPAC5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene
SMILESC=C(C)CCCC.C=C(NCCCC)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=C)c2ccccc2C)c1
InChIInChI=1S/C32H40N4.C7H14/c1-6-7-18-33-26(4)28-16-17-32(30(23-28)34-27(5)29-14-10-8-12-24(29)2)36-21-19-35(20-22-36)31-15-11-9-13-25(31)3;1-4-5-6-7(2)3/h8-17,23,33-34H,4-7,18-22H2,1-3H3;2,4-6H2,1,3H3
InChIKeyHEHLKCDNRMDXAF-UHFFFAOYSA-N
MW578.89 g/mol
LogP9.83
Rot. Bonds13

About 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene

5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene (PubChem CID 144514353) has the molecular formula C39H54N4 and a molecular weight of 578.89 g/mol. Its IUPAC name is 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene.

Molecular Properties

Compound Name5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene
PubChem CID144514353
Molecular FormulaC39H54N4
Molecular Weight578.89 g/mol
Exact Mass578.43
IUPAC Name5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene
SMILESC=C(C)CCCC.C=C(NCCCC)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=C)c2ccccc2C)c1
InChIInChI=1S/C32H40N4.C7H14/c1-6-7-18-33-26(4)28-16-17-32(30(23-28)34-27(5)29-14-10-8-12-24(29)2)36-21-19-35(20-22-36)31-15-11-9-13-25(31)3;1-4-5-6-7(2)3/h8-17,23,33-34H,4-7,18-22H2,1-3H3;2,4-6H2,1,3H3
InChIKeyHEHLKCDNRMDXAF-UHFFFAOYSA-N
XLogP9.83
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.89
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-[1-(butylamino)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-3-methylsulfanyl-2-prop-1-en-2-ylbut-2-enamide;2-methylhex-1-ene
CID 144513839
N-butyl-4-[4-(2-methylphenyl)piperazin-1-yl]-3-[[(Z)-2-(propan-2-ylideneamino)but-2-enoyl]amino]benzamide
CID 130372728
N-[5-(butylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 130372949
3-[(2-fluorobenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 130372829
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
butane;2-methylhex-1-ene;2-methyl-5-prop-1-en-2-yl-N-(1-thiophen-2-ylethenyl)aniline;pentane;1,2-xylene
CID 144514343
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(prop-2-enylcarbamoylamino)propylcarbamoyl]phenyl]furan-2-carboxamide
CID 71488103
N-[5-[3-(2-hydroxy-3-methyl-4,5-dioxoimidazolidin-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 126498858
tert-butyl N-[3-[[3-[(5-ethylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]propyl]carbamate
CID 71226617
tert-butyl N-[6-[[3-[(5-methylfuran-2-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]hexyl]carbamate
CID 71236149
N-[1-[4-methyl-3-(3-methylbut-2-en-2-yl)phenyl]ethenyl]propan-1-amine
CID 156841468
5-bromo-N-[5-[3-(2,5-dihydroxypyrrol-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 123310777

Frequently Asked Questions

What is the IUPAC name of 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene?
The IUPAC name of 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene (CID 144514353) is 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene.
What is the SMILES notation for 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene?
The canonical SMILES for 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene is C=C(C)CCCC.C=C(NCCCC)c1ccc(N2CCN(c3ccccc3C)CC2)c(NC(=C)c2ccccc2C)c1.
What is the InChIKey of 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene?
The InChIKey is HEHLKCDNRMDXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4.C7H14/c1-6-7-18-33-26(4)28-16-17-32(30(23-28)34-27(5)29-14-10-8-12-24(29)2)36-21-19-35(20-22-36)31-15-11-9-13-25(31)3;1-4-5-6-7(2)3/h8-17,23,33-34H,4-7,18-22H2,1-3H3;2,4-6H2,1,3H3.
What are the key properties of 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene?
5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene has a molecular weight of 578.89 g/mol, XLogP of 9.83, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(butylamino)ethenyl]-N-[1-(2-methylphenyl)ethenyl]-2-[4-(2-methylphenyl)piperazin-1-yl]aniline;2-methylhex-1-ene is sourced from PubChem (CID 144514353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).