(E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide

C24H35N3O — CID 155372390

IUPAC(E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide
SMILESC/C=C(\NC)c1ccc(NC(=O)/C(CC)=C(\C)N(C)/C=C\C(C)=C(C)C)cc1
InChIInChI=1S/C24H35N3O/c1-9-22(19(6)27(8)16-15-18(5)17(3)4)24(28)26-21-13-11-20(12-14-21)23(10-2)25-7/h10-16,25H,9H2,1-8H3,(H,26,28)/b16-15-,22-19+,23-10-
InChIKeyBPRVTATYZZFLGT-MGGXRMBYSA-N
MW381.56 g/mol
LogP5.69
Rot. Bonds8

About (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide

(E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide (PubChem CID 155372390) has the molecular formula C24H35N3O and a molecular weight of 381.56 g/mol. Its IUPAC name is (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide
PubChem CID155372390
Molecular FormulaC24H35N3O
Molecular Weight381.56 g/mol
Exact Mass381.28
IUPAC Name(E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide
SMILESC/C=C(\NC)c1ccc(NC(=O)/C(CC)=C(\C)N(C)/C=C\C(C)=C(C)C)cc1
InChIInChI=1S/C24H35N3O/c1-9-22(19(6)27(8)16-15-18(5)17(3)4)24(28)26-21-13-11-20(12-14-21)23(10-2)25-7/h10-16,25H,9H2,1-8H3,(H,26,28)/b16-15-,22-19+,23-10-
InChIKeyBPRVTATYZZFLGT-MGGXRMBYSA-N
XLogP5.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide?
The IUPAC name of (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide (CID 155372390) is (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide?
The canonical SMILES for (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide is C/C=C(\NC)c1ccc(NC(=O)/C(CC)=C(\C)N(C)/C=C\C(C)=C(C)C)cc1.
What is the InChIKey of (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide?
The InChIKey is BPRVTATYZZFLGT-MGGXRMBYSA-N. The full InChI is InChI=1S/C24H35N3O/c1-9-22(19(6)27(8)16-15-18(5)17(3)4)24(28)26-21-13-11-20(12-14-21)23(10-2)25-7/h10-16,25H,9H2,1-8H3,(H,26,28)/b16-15-,22-19+,23-10-.
What are the key properties of (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide?
(E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide has a molecular weight of 381.56 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1Z)-3,4-dimethylpenta-1,3-dienyl]-methylamino]-2-ethyl-N-[4-[(Z)-1-(methylamino)prop-1-enyl]phenyl]but-2-enamide is sourced from PubChem (CID 155372390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).