N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C22H22N4O2 — CID 2872941

IUPACN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(NCCCn1ccnc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H22N4O2/c27-21(19-10-5-2-6-11-19)25-20(16-18-8-3-1-4-9-18)22(28)24-12-7-14-26-15-13-23-17-26/h1-6,8-11,13,15-17H,7,12,14H2,(H,24,28)(H,25,27)/b20-16-
InChIKeyKMIYIADPPURUNQ-SILNSSARSA-N
MW374.44 g/mol
LogP2.86
Rot. Bonds8

About N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 2872941) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID2872941
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(NCCCn1ccnc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H22N4O2/c27-21(19-10-5-2-6-11-19)25-20(16-18-8-3-1-4-9-18)22(28)24-12-7-14-26-15-13-23-17-26/h1-6,8-11,13,15-17H,7,12,14H2,(H,24,28)(H,25,27)/b20-16-
InChIKeyKMIYIADPPURUNQ-SILNSSARSA-N
XLogP2.86
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 2872941) is N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(NCCCn1ccnc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is KMIYIADPPURUNQ-SILNSSARSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-21(19-10-5-2-6-11-19)25-20(16-18-8-3-1-4-9-18)22(28)24-12-7-14-26-15-13-23-17-26/h1-6,8-11,13,15-17H,7,12,14H2,(H,24,28)(H,25,27)/b20-16-.
What are the key properties of N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 374.44 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2872941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).