methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate

C22H32N2O5 — CID 11418276

IUPACmethyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate
SMILESCCCCCCOc1ccc(C(=O)N/C=C\CCCC(=O)NCC(=O)OC)cc1
InChIInChI=1S/C22H32N2O5/c1-3-4-5-9-16-29-19-13-11-18(12-14-19)22(27)23-15-8-6-7-10-20(25)24-17-21(26)28-2/h8,11-15H,3-7,9-10,16-17H2,1-2H3,(H,23,27)(H,24,25)/b15-8-
InChIKeyXWZLQFQNFJMZJX-NVNXTCNLSA-N
MW404.51 g/mol
LogP3.35
Rot. Bonds14

About methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate

methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate (PubChem CID 11418276) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate
PubChem CID11418276
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Namemethyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate
SMILESCCCCCCOc1ccc(C(=O)N/C=C\CCCC(=O)NCC(=O)OC)cc1
InChIInChI=1S/C22H32N2O5/c1-3-4-5-9-16-29-19-13-11-18(12-14-19)22(27)23-15-8-6-7-10-20(25)24-17-21(26)28-2/h8,11-15H,3-7,9-10,16-17H2,1-2H3,(H,23,27)(H,24,25)/b15-8-
InChIKeyXWZLQFQNFJMZJX-NVNXTCNLSA-N
XLogP3.35
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate (CID 11418276) is methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate is CCCCCCOc1ccc(C(=O)N/C=C\CCCC(=O)NCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate?
The InChIKey is XWZLQFQNFJMZJX-NVNXTCNLSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-3-4-5-9-16-29-19-13-11-18(12-14-19)22(27)23-15-8-6-7-10-20(25)24-17-21(26)28-2/h8,11-15H,3-7,9-10,16-17H2,1-2H3,(H,23,27)(H,24,25)/b15-8-.
What are the key properties of methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate?
methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate has a molecular weight of 404.51 g/mol, XLogP of 3.35, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-6-[(4-hexoxybenzoyl)amino]hex-5-enoyl]amino]acetate is sourced from PubChem (CID 11418276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).