4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

C20H31N3O2 — CID 95049513

IUPAC4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCN(CC)CCC[C@@H](C)NC(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C20H31N3O2/c1-5-23(6-2)15-7-8-16(3)22-19(24)14-11-17-9-12-18(13-10-17)20(25)21-4/h9-14,16H,5-8,15H2,1-4H3,(H,21,25)(H,22,24)/b14-11+/t16-/m1/s1
InChIKeyUQOFNZDWVXWBFF-WSYSLRRZSA-N
MW345.49 g/mol
LogP2.69
Rot. Bonds10

About 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 95049513) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID95049513
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCCN(CC)CCC[C@@H](C)NC(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C20H31N3O2/c1-5-23(6-2)15-7-8-16(3)22-19(24)14-11-17-9-12-18(13-10-17)20(25)21-4/h9-14,16H,5-8,15H2,1-4H3,(H,21,25)(H,22,24)/b14-11+/t16-/m1/s1
InChIKeyUQOFNZDWVXWBFF-WSYSLRRZSA-N
XLogP2.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(butan-2-ylamino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034315
4-cyano-N-[5-(diethylamino)pentan-2-yl]benzamide
CID 24708648
(E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid
CID 5368003
(E)-3-(4-aminophenyl)-N-[1-(diethylamino)propan-2-yl]prop-2-enamide
CID 115343884
N-[5-(diethylamino)pentan-2-yl]-4-(trifluoromethyl)benzamide
CID 4535202
4-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110997582
(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
CID 115342931
N-[5-(diethylamino)pentan-2-yl]prop-2-enamide
CID 43616329
4-[3-[cyclopropyl(ethyl)amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 103597808
N-methyl-4-[(E)-3-[1-(2-methylphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 134062005
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 82845058
(E)-3-(4-acetamidophenyl)-N-heptan-2-ylprop-2-enamide
CID 46571095

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 95049513) is 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CCN(CC)CCC[C@@H](C)NC(=O)/C=C/c1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is UQOFNZDWVXWBFF-WSYSLRRZSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-5-23(6-2)15-7-8-16(3)22-19(24)14-11-17-9-12-18(13-10-17)20(25)21-4/h9-14,16H,5-8,15H2,1-4H3,(H,21,25)(H,22,24)/b14-11+/t16-/m1/s1.
What are the key properties of 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 345.49 g/mol, XLogP of 2.69, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[(2R)-5-(diethylamino)pentan-2-yl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 95049513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).