(2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide

C24H30Cl2N4O2 — CID 89247091

IUPAC(2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide
SMILESC=C(Cl)/C(=C\C=C/N)C(=O)NCC(=O)Nc1ccc(Cl)cc1C(=C)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C24H30Cl2N4O2/c1-15-10-16(2)14-30(13-15)18(4)21-11-19(26)7-8-22(21)29-23(31)12-28-24(32)20(17(3)25)6-5-9-27/h5-9,11,15-16H,3-4,10,12-14,27H2,1-2H3,(H,28,32)(H,29,31)/b9-5-,20-6+/t15-,16+
InChIKeyBIQXOMHHUUWSBW-ALDYKNLMSA-N
MW477.44 g/mol
LogP4.49
Rot. Bonds8

About (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide

(2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide (PubChem CID 89247091) has the molecular formula C24H30Cl2N4O2 and a molecular weight of 477.44 g/mol. Its IUPAC name is (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide
PubChem CID89247091
Molecular FormulaC24H30Cl2N4O2
Molecular Weight477.44 g/mol
Exact Mass476.17
IUPAC Name(2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide
SMILESC=C(Cl)/C(=C\C=C/N)C(=O)NCC(=O)Nc1ccc(Cl)cc1C(=C)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C24H30Cl2N4O2/c1-15-10-16(2)14-30(13-15)18(4)21-11-19(26)7-8-22(21)29-23(31)12-28-24(32)20(17(3)25)6-5-9-27/h5-9,11,15-16H,3-4,10,12-14,27H2,1-2H3,(H,28,32)(H,29,31)/b9-5-,20-6+/t15-,16+
InChIKeyBIQXOMHHUUWSBW-ALDYKNLMSA-N
XLogP4.49
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[4-chloro-2-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]phenyl]acetamide
CID 69229535
N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide
CID 89247221
2-chloro-N-[2-[4-chloro-2-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]-phosphanylidenemethyl]anilino]-2-oxoethyl]pyridine-3-carboxamide
CID 143735216
CID 89246990
CID 89246990
4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one
CID 89246976
2-(3-amino-5-methylpiperidin-1-yl)-N-(4-chloro-2-methylphenyl)acetamide
CID 79992672
N-[2-[2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]anilino]-2-oxoethyl]-2-phenylacetamide
CID 51942969
N-[4-bromo-2-[1-(3,5-dimethylpiperidin-1-yl)ethenyl]phenyl]-N'-(2-methylbut-3-enyl)-N'-(2-methylpropyl)butanediamide
CID 143735234
5-chloro-2-[[2-(cyclopropylmethylamino)acetyl]amino]-N-ethylbenzamide;hydrochloride
CID 119770124
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3423473
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366007
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide?
The IUPAC name of (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide (CID 89247091) is (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide is C=C(Cl)/C(=C\C=C/N)C(=O)NCC(=O)Nc1ccc(Cl)cc1C(=C)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide?
The InChIKey is BIQXOMHHUUWSBW-ALDYKNLMSA-N. The full InChI is InChI=1S/C24H30Cl2N4O2/c1-15-10-16(2)14-30(13-15)18(4)21-11-19(26)7-8-22(21)29-23(31)12-28-24(32)20(17(3)25)6-5-9-27/h5-9,11,15-16H,3-4,10,12-14,27H2,1-2H3,(H,28,32)(H,29,31)/b9-5-,20-6+/t15-,16+.
What are the key properties of (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide?
(2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide has a molecular weight of 477.44 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide is sourced from PubChem (CID 89247091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).