N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide

C27H32N2O5 — CID 69020718

IUPACN-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide
SMILESO=C(NCCO)/C(=C\c1ccc(OC2CC2)cc1)NC(=O)c1ccc(OCCCC2CC2)cc1
InChIInChI=1S/C27H32N2O5/c30-16-15-28-27(32)25(18-20-5-9-23(10-6-20)34-24-13-14-24)29-26(31)21-7-11-22(12-8-21)33-17-1-2-19-3-4-19/h5-12,18-19,24,30H,1-4,13-17H2,(H,28,32)(H,29,31)/b25-18+
InChIKeyLFNUJKWZNUWANA-XIEYBQDHSA-N
MW464.56 g/mol
LogP3.68
Rot. Bonds13

About N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide

N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide (PubChem CID 69020718) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide
PubChem CID69020718
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC NameN-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide
SMILESO=C(NCCO)/C(=C\c1ccc(OC2CC2)cc1)NC(=O)c1ccc(OCCCC2CC2)cc1
InChIInChI=1S/C27H32N2O5/c30-16-15-28-27(32)25(18-20-5-9-23(10-6-20)34-24-13-14-24)29-26(31)21-7-11-22(12-8-21)33-17-1-2-19-3-4-19/h5-12,18-19,24,30H,1-4,13-17H2,(H,28,32)(H,29,31)/b25-18+
InChIKeyLFNUJKWZNUWANA-XIEYBQDHSA-N
XLogP3.68
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.68
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

N-[1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-phenylethoxy)benzamide
CID 66812193
4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 66812008
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-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
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-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide
CID 66823913
N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 89309863
N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-fluorophenyl)ethoxy]benzamide
CID 66812382
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
N-[1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-methoxyphenyl)ethoxy]benzamide
CID 66812259

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide?
The IUPAC name of N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide (CID 69020718) is N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide.
What is the SMILES notation for N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide?
The canonical SMILES for N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide is O=C(NCCO)/C(=C\c1ccc(OC2CC2)cc1)NC(=O)c1ccc(OCCCC2CC2)cc1.
What is the InChIKey of N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide?
The InChIKey is LFNUJKWZNUWANA-XIEYBQDHSA-N. The full InChI is InChI=1S/C27H32N2O5/c30-16-15-28-27(32)25(18-20-5-9-23(10-6-20)34-24-13-14-24)29-26(31)21-7-11-22(12-8-21)33-17-1-2-19-3-4-19/h5-12,18-19,24,30H,1-4,13-17H2,(H,28,32)(H,29,31)/b25-18+.
What are the key properties of N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide?
N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide has a molecular weight of 464.56 g/mol, XLogP of 3.68, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide is sourced from PubChem (CID 69020718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).