(E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine

C31H42Cl2N6O — CID 153382568

IUPAC(E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine
SMILESC=C(N/C(=C/N)CC1CCN(Cc2ccc(NC(=O)/C=C/CN(C)C)cc2)CC1)c1c(Cl)cccc1Cl.C=CN
InChIInChI=1S/C29H37Cl2N5O.C2H5N/c1-21(29-26(30)6-4-7-27(29)31)33-25(19-32)18-22-13-16-36(17-14-22)20-23-9-11-24(12-10-23)34-28(37)8-5-15-35(2)3;1-2-3/h4-12,19,22,33H,1,13-18,20,32H2,2-3H3,(H,34,37);2H,1,3H2/b8-5+,25-19+;
InChIKeySXQSOPLJXQSFOK-AQVGWQHSSA-N
MW585.62 g/mol
LogP5.80
Rot. Bonds11

About (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine

(E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine (PubChem CID 153382568) has the molecular formula C31H42Cl2N6O and a molecular weight of 585.62 g/mol. Its IUPAC name is (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine.

Molecular Properties

Compound Name(E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine
PubChem CID153382568
Molecular FormulaC31H42Cl2N6O
Molecular Weight585.62 g/mol
Exact Mass584.28
IUPAC Name(E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine
SMILESC=C(N/C(=C/N)CC1CCN(Cc2ccc(NC(=O)/C=C/CN(C)C)cc2)CC1)c1c(Cl)cccc1Cl.C=CN
InChIInChI=1S/C29H37Cl2N5O.C2H5N/c1-21(29-26(30)6-4-7-27(29)31)33-25(19-32)18-22-13-16-36(17-14-22)20-23-9-11-24(12-10-23)34-28(37)8-5-15-35(2)3;1-2-3/h4-12,19,22,33H,1,13-18,20,32H2,2-3H3,(H,34,37);2H,1,3H2/b8-5+,25-19+;
InChIKeySXQSOPLJXQSFOK-AQVGWQHSSA-N
XLogP5.80
TPSA99.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine with MolForge

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Related Compounds

(E)-N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025398
N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide
CID 157374982
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
4-[4-(dimethylamino)but-2-enoylamino]benzoyl chloride
CID 123561810
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
(E)-3-(3,4-dichlorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]prop-2-enamide
CID 108760689
N-[4-[(4-aminopiperidin-1-yl)methyl]phenyl]acetamide;hydrochloride
CID 118025180
N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-methylbenzamide
CID 145450109
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155519950
N-[4-[2-(1-benzylpiperidin-4-yl)acetyl]phenyl]acetamide
CID 19968938
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334
1-[[4-[(2-chloro-6-fluorobenzoyl)amino]phenyl]methyl]piperidine-3-carboxamide
CID 56506760

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine?
The IUPAC name of (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine (CID 153382568) is (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine.
What is the SMILES notation for (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine?
The canonical SMILES for (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine is C=C(N/C(=C/N)CC1CCN(Cc2ccc(NC(=O)/C=C/CN(C)C)cc2)CC1)c1c(Cl)cccc1Cl.C=CN.
What is the InChIKey of (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine?
The InChIKey is SXQSOPLJXQSFOK-AQVGWQHSSA-N. The full InChI is InChI=1S/C29H37Cl2N5O.C2H5N/c1-21(29-26(30)6-4-7-27(29)31)33-25(19-32)18-22-13-16-36(17-14-22)20-23-9-11-24(12-10-23)34-28(37)8-5-15-35(2)3;1-2-3/h4-12,19,22,33H,1,13-18,20,32H2,2-3H3,(H,34,37);2H,1,3H2/b8-5+,25-19+;.
What are the key properties of (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine?
(E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine has a molecular weight of 585.62 g/mol, XLogP of 5.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[4-[(E)-3-amino-2-[1-(2,6-dichlorophenyl)ethenylamino]prop-2-enyl]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide;ethenamine is sourced from PubChem (CID 153382568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).