(E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide

C24H33N3O — CID 126660188

IUPAC(E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide
SMILESCCCN(CC)C1=N/C(=C/C=C(\C)NC(=O)/C=C/C2=CC=CC2)C(C)C(C)=C1
InChIInChI=1S/C24H33N3O/c1-6-16-27(7-2)23-17-18(3)20(5)22(26-23)14-12-19(4)25-24(28)15-13-21-10-8-9-11-21/h8-10,12-15,17,20H,6-7,11,16H2,1-5H3,(H,25,28)/b15-13+,19-12+,22-14+
InChIKeyCGENIARMTFCQEJ-BEMLKGADSA-N
MW379.55 g/mol
LogP5.06
Rot. Bonds7

About (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide

(E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide (PubChem CID 126660188) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide
PubChem CID126660188
Molecular FormulaC24H33N3O
Molecular Weight379.55 g/mol
Exact Mass379.26
IUPAC Name(E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide
SMILESCCCN(CC)C1=N/C(=C/C=C(\C)NC(=O)/C=C/C2=CC=CC2)C(C)C(C)=C1
InChIInChI=1S/C24H33N3O/c1-6-16-27(7-2)23-17-18(3)20(5)22(26-23)14-12-19(4)25-24(28)15-13-21-10-8-9-11-21/h8-10,12-15,17,20H,6-7,11,16H2,1-5H3,(H,25,28)/b15-13+,19-12+,22-14+
InChIKeyCGENIARMTFCQEJ-BEMLKGADSA-N
XLogP5.06
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide (CID 126660188) is (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide is CCCN(CC)C1=N/C(=C/C=C(\C)NC(=O)/C=C/C2=CC=CC2)C(C)C(C)=C1.
What is the InChIKey of (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide?
The InChIKey is CGENIARMTFCQEJ-BEMLKGADSA-N. The full InChI is InChI=1S/C24H33N3O/c1-6-16-27(7-2)23-17-18(3)20(5)22(26-23)14-12-19(4)25-24(28)15-13-21-10-8-9-11-21/h8-10,12-15,17,20H,6-7,11,16H2,1-5H3,(H,25,28)/b15-13+,19-12+,22-14+.
What are the key properties of (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide?
(E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide has a molecular weight of 379.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide is sourced from PubChem (CID 126660188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).