(E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide

C22H37N3O — CID 123748833

IUPAC(E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide
SMILESC=C(/N=C(C)/C=C(\C)C=CC)/C(=C\C)C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C22H37N3O/c1-10-12-18(7)15-19(8)24-20(9)21(11-2)22(26)23-13-14-25(16(3)4)17(5)6/h10-12,15-17H,9,13-14H2,1-8H3,(H,23,26)/b12-10?,18-15+,21-11+,24-19+
InChIKeyGVIBMFFDQKIECB-BDFHGYLQSA-N
MW359.56 g/mol
LogP4.66
Rot. Bonds10

About (E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide

(E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide (PubChem CID 123748833) has the molecular formula C22H37N3O and a molecular weight of 359.56 g/mol. Its IUPAC name is (E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide
PubChem CID123748833
Molecular FormulaC22H37N3O
Molecular Weight359.56 g/mol
Exact Mass359.29
IUPAC Name(E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide
SMILESC=C(/N=C(C)/C=C(\C)C=CC)/C(=C\C)C(=O)NCCN(C(C)C)C(C)C
InChIInChI=1S/C22H37N3O/c1-10-12-18(7)15-19(8)24-20(9)21(11-2)22(26)23-13-14-25(16(3)4)17(5)6/h10-12,15-17H,9,13-14H2,1-8H3,(H,23,26)/b12-10?,18-15+,21-11+,24-19+
InChIKeyGVIBMFFDQKIECB-BDFHGYLQSA-N
XLogP4.66
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide?
The IUPAC name of (E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide (CID 123748833) is (E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide is C=C(/N=C(C)/C=C(\C)C=CC)/C(=C\C)C(=O)NCCN(C(C)C)C(C)C.
What is the InChIKey of (E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide?
The InChIKey is GVIBMFFDQKIECB-BDFHGYLQSA-N. The full InChI is InChI=1S/C22H37N3O/c1-10-12-18(7)15-19(8)24-20(9)21(11-2)22(26)23-13-14-25(16(3)4)17(5)6/h10-12,15-17H,9,13-14H2,1-8H3,(H,23,26)/b12-10?,18-15+,21-11+,24-19+.
What are the key properties of (E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide?
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide has a molecular weight of 359.56 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[di(propan-2-yl)amino]ethyl]-2-[1-[[(3E)-4-methylhepta-3,5-dien-2-ylidene]amino]ethenyl]but-2-enamide is sourced from PubChem (CID 123748833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).