2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate

C27H29N3O4 — CID 71175145

IUPAC2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate
SMILESCCC(C(=O)OCCN(C)c1ccc(/N=C2\C=C(C(N)=O)C(=O)c3ccccc32)cc1)=C(C)C
InChIInChI=1S/C27H29N3O4/c1-5-20(17(2)3)27(33)34-15-14-30(4)19-12-10-18(11-13-19)29-24-16-23(26(28)32)25(31)22-9-7-6-8-21(22)24/h6-13,16H,5,14-15H2,1-4H3,(H2,28,32)/b29-24+
InChIKeyCSWRBLMYCRKOHJ-RMLRFSFXSA-N
MW459.55 g/mol
LogP4.14
Rot. Bonds8

About 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate

2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate (PubChem CID 71175145) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate.

Molecular Properties

Compound Name2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate
PubChem CID71175145
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate
SMILESCCC(C(=O)OCCN(C)c1ccc(/N=C2\C=C(C(N)=O)C(=O)c3ccccc32)cc1)=C(C)C
InChIInChI=1S/C27H29N3O4/c1-5-20(17(2)3)27(33)34-15-14-30(4)19-12-10-18(11-13-19)29-24-16-23(26(28)32)25(31)22-9-7-6-8-21(22)24/h6-13,16H,5,14-15H2,1-4H3,(H2,28,32)/b29-24+
InChIKeyCSWRBLMYCRKOHJ-RMLRFSFXSA-N
XLogP4.14
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate?
The IUPAC name of 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate (CID 71175145) is 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate.
What is the SMILES notation for 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate?
The canonical SMILES for 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate is CCC(C(=O)OCCN(C)c1ccc(/N=C2\C=C(C(N)=O)C(=O)c3ccccc32)cc1)=C(C)C.
What is the InChIKey of 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate?
The InChIKey is CSWRBLMYCRKOHJ-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-5-20(17(2)3)27(33)34-15-14-30(4)19-12-10-18(11-13-19)29-24-16-23(26(28)32)25(31)22-9-7-6-8-21(22)24/h6-13,16H,5,14-15H2,1-4H3,(H2,28,32)/b29-24+.
What are the key properties of 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate?
2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate has a molecular weight of 459.55 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-carbamoyl-4-oxonaphthalen-1-ylidene)amino]-N-methylanilino]ethyl 2-ethyl-3-methylbut-2-enoate is sourced from PubChem (CID 71175145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).