2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate

C20H27N3O5 — CID 121325101

IUPAC2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C(=O)NCCCC)C(=O)Nc1ccccc1
InChIInChI=1S/C20H27N3O5/c1-4-5-11-21-17(24)16(19(26)23-15-9-7-6-8-10-15)18(25)22-12-13-28-20(27)14(2)3/h6-10,16H,2,4-5,11-13H2,1,3H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyFBNPIPUCDHPAGF-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.39
Rot. Bonds11

About 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate

2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 121325101) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID121325101
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)C(C(=O)NCCCC)C(=O)Nc1ccccc1
InChIInChI=1S/C20H27N3O5/c1-4-5-11-21-17(24)16(19(26)23-15-9-7-6-8-10-15)18(25)22-12-13-28-20(27)14(2)3/h6-10,16H,2,4-5,11-13H2,1,3H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyFBNPIPUCDHPAGF-UHFFFAOYSA-N
XLogP1.39
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]benzoic acid
CID 18668282
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
2-[[phenyl-[phenyl-(phenylcarbamoylamino)methyl]carbamoyl]amino]ethyl 2-methylprop-2-enoate
CID 67678245
N-butyl-N'-phenyloxamide
CID 2290889
butyl 2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylamino]prop-2-enoate;styrene
CID 70478930
methyl 3-oxo-2-(phenylcarbamoyl)pentanoate
CID 10705741
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 102076658
2-[[4-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]phenyl]sulfonylphenyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 59017101
3-[dibutoxy(phenyl)silyl]propyl 2-methylprop-2-enoate
CID 19012652
2-[[3-(ethoxycarbonylamino)benzoyl]amino]ethyl 2-methylprop-2-enoate
CID 163975563
CID 175978198
CID 175978198

Frequently Asked Questions

What is the IUPAC name of 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate (CID 121325101) is 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)C(C(=O)NCCCC)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is FBNPIPUCDHPAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-4-5-11-21-17(24)16(19(26)23-15-9-7-6-8-10-15)18(25)22-12-13-28-20(27)14(2)3/h6-10,16H,2,4-5,11-13H2,1,3H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate?
2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 389.45 g/mol, XLogP of 1.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-anilino-2-(butylcarbamoyl)-3-oxopropanoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 121325101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).