ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate

C29H34N2O5 — CID 18991711

IUPACethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)NCc3ccccc3)cc2OC)cc1
InChIInChI=1S/C29H34N2O5/c1-3-34-28(30)23-12-15-25(16-13-23)35-18-8-5-9-19-36-26-17-14-24(20-27(26)33-2)29(32)31-21-22-10-6-4-7-11-22/h4,6-7,10-17,20,30H,3,5,8-9,18-19,21H2,1-2H3,(H,31,32)/b30-28-
InChIKeyRLIHWSQFWUWAOK-HYOGKJQXSA-N
MW490.60 g/mol
LogP5.62
Rot. Bonds14

About ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate

ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate (PubChem CID 18991711) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate
PubChem CID18991711
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Nameethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate
SMILES[H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)NCc3ccccc3)cc2OC)cc1
InChIInChI=1S/C29H34N2O5/c1-3-34-28(30)23-12-15-25(16-13-23)35-18-8-5-9-19-36-26-17-14-24(20-27(26)33-2)29(32)31-21-22-10-6-4-7-11-22/h4,6-7,10-17,20,30H,3,5,8-9,18-19,21H2,1-2H3,(H,31,32)/b30-28-
InChIKeyRLIHWSQFWUWAOK-HYOGKJQXSA-N
XLogP5.62
TPSA89.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-[5-(4-methanehydrazonoylphenoxy)pentoxy]-3-methoxybenzamide
CID 67744844
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methyl]benzamide
CID 54776997
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
N-benzyl-3-ethoxy-4-propoxybenzamide
CID 4264811
4-dodecoxy-3-methoxy-N-[(1-methylpyridin-1-ium-3-yl)methyl]benzamide
CID 19014684
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002
N-[(1-ethylpyridin-1-ium-3-yl)methyl]-4-hexadecoxy-3-methoxybenzamide
CID 19015126
3-methoxy-N-(3-phenoxypropyl)-4-phenylmethoxybenzamide
CID 55431173
3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
CID 157266807
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 9303955
4-hexoxy-3-methoxy-N-phenylmethoxybenzamide
CID 55338649
3-ethoxy-4-methoxy-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 39508576

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate?
The IUPAC name of ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate (CID 18991711) is ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate.
What is the SMILES notation for ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate?
The canonical SMILES for ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate is [H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)NCc3ccccc3)cc2OC)cc1.
What is the InChIKey of ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate?
The InChIKey is RLIHWSQFWUWAOK-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-3-34-28(30)23-12-15-25(16-13-23)35-18-8-5-9-19-36-26-17-14-24(20-27(26)33-2)29(32)31-21-22-10-6-4-7-11-22/h4,6-7,10-17,20,30H,3,5,8-9,18-19,21H2,1-2H3,(H,31,32)/b30-28-.
What are the key properties of ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate?
ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate has a molecular weight of 490.60 g/mol, XLogP of 5.62, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[4-(benzylcarbamoyl)-2-methoxyphenoxy]pentoxy]benzenecarboximidate is sourced from PubChem (CID 18991711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).