N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C21H24N2O3 — CID 3094240

IUPACN-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCNC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-3-4-14-22-21(25)19(15-16-10-12-18(26-2)13-11-16)23-20(24)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBWIPFLGNKAGTBU-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.38
Rot. Bonds8

About N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3094240) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3094240
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCCCNC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-3-4-14-22-21(25)19(15-16-10-12-18(26-2)13-11-16)23-20(24)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBWIPFLGNKAGTBU-UHFFFAOYSA-N
XLogP3.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[3-(butylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3633246
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-bromophenyl)-3-(butylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2177079
(Z)-2-acetamido-N-butyl-3-(4-methoxyphenyl)prop-2-enamide
CID 102005340
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
CID 7381277
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747
N-[(Z)-3-(butylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methoxybenzamide
CID 100723259
4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 2909772

Frequently Asked Questions

What is the IUPAC name of N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 3094240) is N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCCCNC(=O)C(=Cc1ccc(OC)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is BWIPFLGNKAGTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-4-14-22-21(25)19(15-16-10-12-18(26-2)13-11-16)23-20(24)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 352.43 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3094240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).