ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine

C26H45N3O4 — CID 143702530

IUPACethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine
SMILESC=C(C)/C=C(/C)N.CC.CCOC(=O)CCCN(CC)c1cc(OC)c(C=O)cc1N(C)C
InChIInChI=1S/C18H28N2O4.C6H11N.C2H6/c1-6-20(10-8-9-18(22)24-7-2)16-12-17(23-5)14(13-21)11-15(16)19(3)4;1-5(2)4-6(3)7;1-2/h11-13H,6-10H2,1-5H3;4H,1,7H2,2-3H3;1-2H3/b;6-4-;
InChIKeyBVWCONGGKNMCFS-GONQOWGMSA-N
MW463.66 g/mol
LogP5.19
Rot. Bonds11

About ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine

ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine (PubChem CID 143702530) has the molecular formula C26H45N3O4 and a molecular weight of 463.66 g/mol. Its IUPAC name is ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine.

Molecular Properties

Compound Nameethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine
PubChem CID143702530
Molecular FormulaC26H45N3O4
Molecular Weight463.66 g/mol
Exact Mass463.34
IUPAC Nameethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine
SMILESC=C(C)/C=C(/C)N.CC.CCOC(=O)CCCN(CC)c1cc(OC)c(C=O)cc1N(C)C
InChIInChI=1S/C18H28N2O4.C6H11N.C2H6/c1-6-20(10-8-9-18(22)24-7-2)16-12-17(23-5)14(13-21)11-15(16)19(3)4;1-5(2)4-6(3)7;1-2/h11-13H,6-10H2,1-5H3;4H,1,7H2,2-3H3;1-2H3/b;6-4-;
InChIKeyBVWCONGGKNMCFS-GONQOWGMSA-N
XLogP5.19
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(Diethylamino)-2-methoxybenzaldehyde
CID 780883
(1-Butylpiperidin-4-yl)methyl 4-amino-2-methoxybenzoate
CID 49783414
Methyl 4-acetamido-2-butoxy-5-nitrobenzoate
CID 44576510
Methyl 4-acetamido-5-amino-2-butoxybenzoate
CID 44576511
Benzamide, N-(2-(diethylamino)ethyl)-4-(dimethylamino)-2-methoxy-5-nitro-, monohydrochloride
CID 2829605
2-[[4-(Dimethylamino)-2-methoxy-5-nitrobenzoyl]amino]ethyl-diethylazanium chloride
CID 55984
5-(Acetylamino)-4-(dimethylamino)-2-methoxybenzoic acid
CID 746910
5-Acetylamino-4-dimethylamino-N-(1-ethyl-pyrrolidin-2-ylmethyl)-2-methoxy-benzam
CID 3124991
4-(dimethylamino)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-(propionylamino)benzamide
CID 4476328
Ethyl 3-{[(4-ethoxyphenyl)carbamoyl]amino}-4-[4-(3-methoxyphenyl)piperazin-1-YL]benzoate
CID 16034196
Methyl 4-acetamido-5-amino-2-(3-methylbutoxy)benzoate
CID 44576316
4-Acetamido-5-(diaminomethylideneamino)-2-(3-methylbutoxy)benzoic acid
CID 44576317

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine?
The IUPAC name of ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine (CID 143702530) is ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine.
What is the SMILES notation for ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine?
The canonical SMILES for ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine is C=C(C)/C=C(/C)N.CC.CCOC(=O)CCCN(CC)c1cc(OC)c(C=O)cc1N(C)C.
What is the InChIKey of ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine?
The InChIKey is BVWCONGGKNMCFS-GONQOWGMSA-N. The full InChI is InChI=1S/C18H28N2O4.C6H11N.C2H6/c1-6-20(10-8-9-18(22)24-7-2)16-12-17(23-5)14(13-21)11-15(16)19(3)4;1-5(2)4-6(3)7;1-2/h11-13H,6-10H2,1-5H3;4H,1,7H2,2-3H3;1-2H3/b;6-4-;.
What are the key properties of ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine?
ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine has a molecular weight of 463.66 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine is sourced from PubChem (CID 143702530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).