N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H20FN3O2 — CID 87047411

IUPACN-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESNc1cccc(CNC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1
InChIInChI=1S/C23H20FN3O2/c24-20-12-5-4-10-18(20)14-21(27-22(28)17-8-2-1-3-9-17)23(29)26-15-16-7-6-11-19(25)13-16/h1-14H,15,25H2,(H,26,29)(H,27,28)/b21-14-
InChIKeyRKERCTMTVNFEEI-STZFKDTASA-N
MW389.43 g/mol
LogP3.50
Rot. Bonds6

About N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 87047411) has the molecular formula C23H20FN3O2 and a molecular weight of 389.43 g/mol. Its IUPAC name is N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID87047411
Molecular FormulaC23H20FN3O2
Molecular Weight389.43 g/mol
Exact Mass389.15
IUPAC NameN-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESNc1cccc(CNC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1
InChIInChI=1S/C23H20FN3O2/c24-20-12-5-4-10-18(20)14-21(27-22(28)17-8-2-1-3-9-17)23(29)26-15-16-7-6-11-19(25)13-16/h1-14H,15,25H2,(H,26,29)(H,27,28)/b21-14-
InChIKeyRKERCTMTVNFEEI-STZFKDTASA-N
XLogP3.50
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 87047412
benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate
CID 5341890
N-[1-(2-fluorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2860308
N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(3-bromo-4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047414
N-[1-(2-fluorophenyl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]-4-methylbenzamide
CID 3104296
N-[(Z)-1-(2-fluorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7033587
N-[(Z)-1-(2-fluorophenyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6516961
2-benzamido-3-(2-fluorophenyl)prop-2-enoic acid
CID 744037
N-[(Z)-3-[(2-aminophenyl)methylamino]-1-(5-bromo-2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057689
(2R)-2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 40879406
(Z)-2-benzamido-3-(2-fluorophenyl)prop-2-enoate
CID 2063688

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 87047411) is N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is Nc1cccc(CNC(=O)/C(=C/c2ccccc2F)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RKERCTMTVNFEEI-STZFKDTASA-N. The full InChI is InChI=1S/C23H20FN3O2/c24-20-12-5-4-10-18(20)14-21(27-22(28)17-8-2-1-3-9-17)23(29)26-15-16-7-6-11-19(25)13-16/h1-14H,15,25H2,(H,26,29)(H,27,28)/b21-14-.
What are the key properties of N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 389.43 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(3-aminophenyl)methylamino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 87047411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).