1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one

C20H18ClFN4O2 — CID 89149970

IUPAC1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
SMILESC=C(/C=C(/c1cccc(F)c1)N(N)c1ccc(Cl)cc1)C(=O)N1CNC(=O)C1
InChIInChI=1S/C20H18ClFN4O2/c1-13(20(28)25-11-19(27)24-12-25)9-18(14-3-2-4-16(22)10-14)26(23)17-7-5-15(21)6-8-17/h2-10H,1,11-12,23H2,(H,24,27)/b18-9-
InChIKeyKBGYNHVRTDPNPT-NVMNQCDNSA-N
MW400.84 g/mol
LogP2.67
Rot. Bonds5

About 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one

1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one (PubChem CID 89149970) has the molecular formula C20H18ClFN4O2 and a molecular weight of 400.84 g/mol. Its IUPAC name is 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one.

Molecular Properties

Compound Name1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
PubChem CID89149970
Molecular FormulaC20H18ClFN4O2
Molecular Weight400.84 g/mol
Exact Mass400.11
IUPAC Name1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one
SMILESC=C(/C=C(/c1cccc(F)c1)N(N)c1ccc(Cl)cc1)C(=O)N1CNC(=O)C1
InChIInChI=1S/C20H18ClFN4O2/c1-13(20(28)25-11-19(27)24-12-25)9-18(14-3-2-4-16(22)10-14)26(23)17-7-5-15(21)6-8-17/h2-10H,1,11-12,23H2,(H,24,27)/b18-9-
InChIKeyKBGYNHVRTDPNPT-NVMNQCDNSA-N
XLogP2.67
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
The IUPAC name of 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one (CID 89149970) is 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one.
What is the SMILES notation for 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
The canonical SMILES for 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one is C=C(/C=C(/c1cccc(F)c1)N(N)c1ccc(Cl)cc1)C(=O)N1CNC(=O)C1.
What is the InChIKey of 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
The InChIKey is KBGYNHVRTDPNPT-NVMNQCDNSA-N. The full InChI is InChI=1S/C20H18ClFN4O2/c1-13(20(28)25-11-19(27)24-12-25)9-18(14-3-2-4-16(22)10-14)26(23)17-7-5-15(21)6-8-17/h2-10H,1,11-12,23H2,(H,24,27)/b18-9-.
What are the key properties of 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one?
1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one has a molecular weight of 400.84 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-(N-amino-4-chloroanilino)-4-(3-fluorophenyl)-2-methylidenebut-3-enoyl]imidazolidin-4-one is sourced from PubChem (CID 89149970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).