2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide

C26H32N2O3 — CID 18009479

IUPAC2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(NC(=O)C=C(C)C)CC1
InChIInChI=1S/C26H32N2O3/c1-19(2)17-24(29)28-21-13-15-26(16-14-21,20-9-5-4-6-10-20)18-27-25(30)22-11-7-8-12-23(22)31-3/h4-12,17,21H,13-16,18H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyXWMBKNKEKPQNSA-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.39
Rot. Bonds7

About 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide

2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide (PubChem CID 18009479) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide
PubChem CID18009479
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide
SMILESCOc1ccccc1C(=O)NCC1(c2ccccc2)CCC(NC(=O)C=C(C)C)CC1
InChIInChI=1S/C26H32N2O3/c1-19(2)17-24(29)28-21-13-15-26(16-14-21,20-9-5-4-6-10-20)18-27-25(30)22-11-7-8-12-23(22)31-3/h4-12,17,21H,13-16,18H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyXWMBKNKEKPQNSA-UHFFFAOYSA-N
XLogP4.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide?
The IUPAC name of 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide (CID 18009479) is 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide is COc1ccccc1C(=O)NCC1(c2ccccc2)CCC(NC(=O)C=C(C)C)CC1.
What is the InChIKey of 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide?
The InChIKey is XWMBKNKEKPQNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-19(2)17-24(29)28-21-13-15-26(16-14-21,20-9-5-4-6-10-20)18-27-25(30)22-11-7-8-12-23(22)31-3/h4-12,17,21H,13-16,18H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide?
2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide has a molecular weight of 420.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-(3-methylbut-2-enoylamino)-1-phenylcyclohexyl]methyl]benzamide is sourced from PubChem (CID 18009479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).