N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide

C22H25ClN3O3+ — CID 7405192

IUPACN-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCC[NH+]1CCOCC1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H24ClN3O3/c23-19-8-6-17(7-9-19)16-20(25-21(27)18-4-2-1-3-5-18)22(28)24-10-11-26-12-14-29-15-13-26/h1-9,16H,10-15H2,(H,24,28)(H,25,27)/p+1/b20-16-
InChIKeyHTCZDIAMROOUIB-SILNSSARSA-O
MW414.91 g/mol
LogP1.14
Rot. Bonds7

About N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 7405192) has the molecular formula C22H25ClN3O3+ and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID7405192
Molecular FormulaC22H25ClN3O3+
Molecular Weight414.91 g/mol
Exact Mass414.16
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NCC[NH+]1CCOCC1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H24ClN3O3/c23-19-8-6-17(7-9-19)16-20(25-21(27)18-4-2-1-3-5-18)22(28)24-10-11-26-12-14-29-15-13-26/h1-9,16H,10-15H2,(H,24,28)(H,25,27)/p+1/b20-16-
InChIKeyHTCZDIAMROOUIB-SILNSSARSA-O
XLogP1.14
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2873960
3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7263753
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2254916
N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 131865656
N-[3-(benzylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 2910041
N-[(E)-1-[4-[(E)-2-benzamido-3-(octylamino)-3-oxoprop-1-enyl]phenyl]-3-(octylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6367639
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100668
N-[1-[5-(4-chlorophenyl)furan-2-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3869883
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]acetic acid
CID 13436685
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 7405192) is N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide is O=C(NCC[NH+]1CCOCC1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HTCZDIAMROOUIB-SILNSSARSA-O. The full InChI is InChI=1S/C22H24ClN3O3/c23-19-8-6-17(7-9-19)16-20(25-21(27)18-4-2-1-3-5-18)22(28)24-10-11-26-12-14-29-15-13-26/h1-9,16H,10-15H2,(H,24,28)(H,25,27)/p+1/b20-16-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 414.91 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 7405192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).