N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide

C26H41N3O2 — CID 171654240

IUPACN'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide
SMILESC=CN(Cc1ccc(CO)cc1OC)/C(C(=C)CC)=C(CCCCCC)/N=C(/N)CC
InChIInChI=1S/C26H41N3O2/c1-7-11-12-13-14-23(28-25(27)9-3)26(20(5)8-2)29(10-4)18-22-16-15-21(19-30)17-24(22)31-6/h10,15-17,30H,4-5,7-9,11-14,18-19H2,1-3,6H3,(H2,27,28)/b26-23+
InChIKeyXCUWLVONRDFQIX-WNAAXNPUSA-N
MW427.63 g/mol
LogP6.05
Rot. Bonds15

About N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide

N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide (PubChem CID 171654240) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide.

Molecular Properties

Compound NameN'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide
PubChem CID171654240
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC NameN'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide
SMILESC=CN(Cc1ccc(CO)cc1OC)/C(C(=C)CC)=C(CCCCCC)/N=C(/N)CC
InChIInChI=1S/C26H41N3O2/c1-7-11-12-13-14-23(28-25(27)9-3)26(20(5)8-2)29(10-4)18-22-16-15-21(19-30)17-24(22)31-6/h10,15-17,30H,4-5,7-9,11-14,18-19H2,1-3,6H3,(H2,27,28)/b26-23+
InChIKeyXCUWLVONRDFQIX-WNAAXNPUSA-N
XLogP6.05
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide?
The IUPAC name of N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide (CID 171654240) is N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide.
What is the SMILES notation for N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide?
The canonical SMILES for N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide is C=CN(Cc1ccc(CO)cc1OC)/C(C(=C)CC)=C(CCCCCC)/N=C(/N)CC.
What is the InChIKey of N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide?
The InChIKey is XCUWLVONRDFQIX-WNAAXNPUSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-7-11-12-13-14-23(28-25(27)9-3)26(20(5)8-2)29(10-4)18-22-16-15-21(19-30)17-24(22)31-6/h10,15-17,30H,4-5,7-9,11-14,18-19H2,1-3,6H3,(H2,27,28)/b26-23+.
What are the key properties of N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide?
N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide has a molecular weight of 427.63 g/mol, XLogP of 6.05, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-4-[ethenyl-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]amino]-3-methylideneundec-4-en-5-yl]propanimidamide is sourced from PubChem (CID 171654240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).