2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate

C28H32N2O5 — CID 76591965

IUPAC2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)C(=Cc1ccc(C2CC2)cc1)NC(=O)c1ccc(OCCC2CC2)cc1
InChIInChI=1S/C28H32N2O5/c1-19(31)34-17-15-29-28(33)26(18-21-4-6-22(7-5-21)23-8-9-23)30-27(32)24-10-12-25(13-11-24)35-16-14-20-2-3-20/h4-7,10-13,18,20,23H,2-3,8-9,14-17H2,1H3,(H,29,33)(H,30,32)
InChIKeyVAQURSURAQYWBB-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.19
Rot. Bonds12

About 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate

2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate (PubChem CID 76591965) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate
PubChem CID76591965
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate
SMILESCC(=O)OCCNC(=O)C(=Cc1ccc(C2CC2)cc1)NC(=O)c1ccc(OCCC2CC2)cc1
InChIInChI=1S/C28H32N2O5/c1-19(31)34-17-15-29-28(33)26(18-21-4-6-22(7-5-21)23-8-9-23)30-27(32)24-10-12-25(13-11-24)35-16-14-20-2-3-20/h4-7,10-13,18,20,23H,2-3,8-9,14-17H2,1H3,(H,29,33)(H,30,32)
InChIKeyVAQURSURAQYWBB-UHFFFAOYSA-N
XLogP4.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
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-cyclopropylethoxy)-N-[1-(4-cyclopropylphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 123609016
2-[[3-(4-cyclopropylphenyl)-2-[[4-[2-(4-methoxyphenyl)ethoxy]benzoyl]amino]prop-2-enoyl]amino]ethyl acetate
CID 77171306
N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide
CID 69020718
4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 66812008
2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate
CID 3102068
2-[[2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]ethyl acetate
CID 2850824
4-butoxy-N-[1-(4-chlorophenyl)-3-(2-methoxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 76591982
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
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
N-[1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-phenylethoxy)benzamide
CID 66812193
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
4-[2-(4-chlorophenyl)ethoxy]-N-[(E)-1-(4-chlorophenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 11978645

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate?
The IUPAC name of 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate (CID 76591965) is 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate?
The canonical SMILES for 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate is CC(=O)OCCNC(=O)C(=Cc1ccc(C2CC2)cc1)NC(=O)c1ccc(OCCC2CC2)cc1.
What is the InChIKey of 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate?
The InChIKey is VAQURSURAQYWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-19(31)34-17-15-29-28(33)26(18-21-4-6-22(7-5-21)23-8-9-23)30-27(32)24-10-12-25(13-11-24)35-16-14-20-2-3-20/h4-7,10-13,18,20,23H,2-3,8-9,14-17H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate?
2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate has a molecular weight of 476.57 g/mol, XLogP of 4.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate is sourced from PubChem (CID 76591965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).