(1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one

C22H26N2O — CID 10427024

IUPAC(1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one
SMILESCC(C)N/C(=C\C(=O)/C=C(\N)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C22H26N2O/c1-17(2)24-20(14-13-18-9-5-3-6-10-18)15-21(25)16-22(23)19-11-7-4-8-12-19/h3-12,15-17,24H,13-14,23H2,1-2H3/b20-15-,22-16-
InChIKeyOBIHVZYTNWUSQO-MLCVWVIHSA-N
MW334.46 g/mol
LogP4.07
Rot. Bonds8

About (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one

(1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one (PubChem CID 10427024) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one
PubChem CID10427024
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one
SMILESCC(C)N/C(=C\C(=O)/C=C(\N)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C22H26N2O/c1-17(2)24-20(14-13-18-9-5-3-6-10-18)15-21(25)16-22(23)19-11-7-4-8-12-19/h3-12,15-17,24H,13-14,23H2,1-2H3/b20-15-,22-16-
InChIKeyOBIHVZYTNWUSQO-MLCVWVIHSA-N
XLogP4.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
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 (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one?
The IUPAC name of (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one (CID 10427024) is (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one.
What is the SMILES notation for (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one?
The canonical SMILES for (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one is CC(C)N/C(=C\C(=O)/C=C(\N)c1ccccc1)CCc1ccccc1.
What is the InChIKey of (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one?
The InChIKey is OBIHVZYTNWUSQO-MLCVWVIHSA-N. The full InChI is InChI=1S/C22H26N2O/c1-17(2)24-20(14-13-18-9-5-3-6-10-18)15-21(25)16-22(23)19-11-7-4-8-12-19/h3-12,15-17,24H,13-14,23H2,1-2H3/b20-15-,22-16-.
What are the key properties of (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one?
(1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one has a molecular weight of 334.46 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z)-1-amino-1,7-diphenyl-5-(propan-2-ylamino)hepta-1,4-dien-3-one is sourced from PubChem (CID 10427024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).