(E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide

C28H37ClN2O3 — CID 59031261

IUPAC(E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide
SMILESCOc1cc(-c2ccc(NC(C)C)cc2Cl)c(OC)cc1/C(C)=C(\C)C(=O)NC1CCCCC1
InChIInChI=1S/C28H37ClN2O3/c1-17(2)30-21-12-13-22(25(29)14-21)24-16-26(33-5)23(15-27(24)34-6)18(3)19(4)28(32)31-20-10-8-7-9-11-20/h12-17,20,30H,7-11H2,1-6H3,(H,31,32)/b19-18+
InChIKeyPFIMQLAFERHXQD-VHEBQXMUSA-N
MW485.07 g/mol
LogP7.09
Rot. Bonds8

About (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide

(E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide (PubChem CID 59031261) has the molecular formula C28H37ClN2O3 and a molecular weight of 485.07 g/mol. Its IUPAC name is (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide
PubChem CID59031261
Molecular FormulaC28H37ClN2O3
Molecular Weight485.07 g/mol
Exact Mass484.25
IUPAC Name(E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide
SMILESCOc1cc(-c2ccc(NC(C)C)cc2Cl)c(OC)cc1/C(C)=C(\C)C(=O)NC1CCCCC1
InChIInChI=1S/C28H37ClN2O3/c1-17(2)30-21-12-13-22(25(29)14-21)24-16-26(33-5)23(15-27(24)34-6)18(3)19(4)28(32)31-20-10-8-7-9-11-20/h12-17,20,30H,7-11H2,1-6H3,(H,31,32)/b19-18+
InChIKeyPFIMQLAFERHXQD-VHEBQXMUSA-N
XLogP7.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.07
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-methoxyphenyl)-N-cycloheptylpropanediamide
CID 108951592
N'-(3-chloro-4-methoxyphenyl)-N-cyclohexylpropanediamide
CID 108942612
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 18078225
5-acetamido-N-cycloheptyl-2-methoxybenzamide
CID 110764502
N-cyclohexyl-N'-(3,4-dichlorophenyl)oxamide
CID 2058101
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414191
N-cyclooctyl-2,4,5-trimethoxybenzamide
CID 912719
2-(3-chloro-4-fluoroanilino)-N-cyclohexylpropanamide
CID 78907261
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
N-cyclohexyl-2,5-dimethoxy-4-methylbenzamide
CID 110763218
N'-(4-chloro-2,5-dimethoxyphenyl)-N-cycloheptyloxamide
CID 108530972
N-cyclopentyl-N'-(3,4-dichlorophenyl)oxamide
CID 2059042

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide?
The IUPAC name of (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide (CID 59031261) is (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide?
The canonical SMILES for (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide is COc1cc(-c2ccc(NC(C)C)cc2Cl)c(OC)cc1/C(C)=C(\C)C(=O)NC1CCCCC1.
What is the InChIKey of (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide?
The InChIKey is PFIMQLAFERHXQD-VHEBQXMUSA-N. The full InChI is InChI=1S/C28H37ClN2O3/c1-17(2)30-21-12-13-22(25(29)14-21)24-16-26(33-5)23(15-27(24)34-6)18(3)19(4)28(32)31-20-10-8-7-9-11-20/h12-17,20,30H,7-11H2,1-6H3,(H,31,32)/b19-18+.
What are the key properties of (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide?
(E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide has a molecular weight of 485.07 g/mol, XLogP of 7.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-chloro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]-N-cyclohexyl-2-methylbut-2-enamide is sourced from PubChem (CID 59031261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).