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

C23H28N2O5 — CID 3129001

IUPACN-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccc(OCC(C)C)cc2)C(=O)NCCO)cc1
InChIInChI=1S/C23H28N2O5/c1-16(2)15-30-20-10-6-18(7-11-20)22(27)25-21(23(28)24-12-13-26)14-17-4-8-19(29-3)9-5-17/h4-11,14,16,26H,12-13,15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyZLRIKXVNHSCTRX-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.61
Rot. Bonds10

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

N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (PubChem CID 3129001) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
PubChem CID3129001
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC NameN-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccc(OCC(C)C)cc2)C(=O)NCCO)cc1
InChIInChI=1S/C23H28N2O5/c1-16(2)15-30-20-10-6-18(7-11-20)22(27)25-21(23(28)24-12-13-26)14-17-4-8-19(29-3)9-5-17/h4-11,14,16,26H,12-13,15H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyZLRIKXVNHSCTRX-UHFFFAOYSA-N
XLogP2.61
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812067
N-[(E)-3-(2-hydroxyethylamino)-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812430
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1118010
N-[(Z)-3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 7380816
N-[(Z)-1-[4-[2-(difluoromethyl)cyclopropyl]phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 162552059
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259
N-[1-(3,4-diethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3738627
N-[(E)-3-(2-hydroxyethylamino)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 11978413
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812156
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide (CID 3129001) is N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is COc1ccc(C=C(NC(=O)c2ccc(OCC(C)C)cc2)C(=O)NCCO)cc1.
What is the InChIKey of N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
The InChIKey is ZLRIKXVNHSCTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16(2)15-30-20-10-6-18(7-11-20)22(27)25-21(23(28)24-12-13-26)14-17-4-8-19(29-3)9-5-17/h4-11,14,16,26H,12-13,15H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide?
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide has a molecular weight of 412.49 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 3129001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).