4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide

C28H36N2O5 — CID 66812008

IUPAC4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)Oc1ccc(C=C(NC(=O)c2ccc(OCCCCC3CC3)cc2)C(=O)NCCO)cc1
InChIInChI=1S/C28H36N2O5/c1-20(2)35-25-12-8-22(9-13-25)19-26(28(33)29-16-17-31)30-27(32)23-10-14-24(15-11-23)34-18-4-3-5-21-6-7-21/h8-15,19-21,31H,3-7,16-18H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyLAXKBGHTBPXZRG-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.31
Rot. Bonds14

About 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide

4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 66812008) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID66812008
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
SMILESCC(C)Oc1ccc(C=C(NC(=O)c2ccc(OCCCCC3CC3)cc2)C(=O)NCCO)cc1
InChIInChI=1S/C28H36N2O5/c1-20(2)35-25-12-8-22(9-13-25)19-26(28(33)29-16-17-31)30-27(32)23-10-14-24(15-11-23)34-18-4-3-5-21-6-7-21/h8-15,19-21,31H,3-7,16-18H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyLAXKBGHTBPXZRG-UHFFFAOYSA-N
XLogP4.31
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-(2-cyclopent-2-en-1-ylethoxy)-N-[(E)-3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 66812180
N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide
CID 69020718
N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
CID 66812684
N-[3-(2-hydroxyethylamino)-3-oxo-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]-4-[2-(4-propan-2-yloxyphenyl)ethoxy]benzamide
CID 66812201
N-[(E)-1-[4-(difluoromethoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 66812067
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate
CID 76591965
4-(2-cyclopropylethoxy)-N-[1-(4-cyclopropylphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 123609016
N-[1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-phenylethoxy)benzamide
CID 66812193
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 11978645
2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate
CID 3102068

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide (CID 66812008) is 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide is CC(C)Oc1ccc(C=C(NC(=O)c2ccc(OCCCCC3CC3)cc2)C(=O)NCCO)cc1.
What is the InChIKey of 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is LAXKBGHTBPXZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-20(2)35-25-12-8-22(9-13-25)19-26(28(33)29-16-17-31)30-27(32)23-10-14-24(15-11-23)34-18-4-3-5-21-6-7-21/h8-15,19-21,31H,3-7,16-18H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide?
4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 480.61 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 66812008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).