N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide

C25H38N4O2 — CID 171653913

IUPACN'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide
SMILESC=c1ccn(Cc2ccc(C(C)(C)O)cc2OC)/c1=C(/N=C(/N)CC)NCCCCC
InChIInChI=1S/C25H38N4O2/c1-7-9-10-14-27-24(28-22(26)8-2)23-18(3)13-15-29(23)17-19-11-12-20(25(4,5)30)16-21(19)31-6/h11-13,15-16,27,30H,3,7-10,14,17H2,1-2,4-6H3,(H2,26,28)/b24-23+
InChIKeyCJLISBHTJUNJKA-WCWDXBQESA-N
MW426.61 g/mol
LogP2.80
Rot. Bonds11

About N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide

N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide (PubChem CID 171653913) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide.

Molecular Properties

Compound NameN'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide
PubChem CID171653913
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC NameN'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide
SMILESC=c1ccn(Cc2ccc(C(C)(C)O)cc2OC)/c1=C(/N=C(/N)CC)NCCCCC
InChIInChI=1S/C25H38N4O2/c1-7-9-10-14-27-24(28-22(26)8-2)23-18(3)13-15-29(23)17-19-11-12-20(25(4,5)30)16-21(19)31-6/h11-13,15-16,27,30H,3,7-10,14,17H2,1-2,4-6H3,(H2,26,28)/b24-23+
InChIKeyCJLISBHTJUNJKA-WCWDXBQESA-N
XLogP2.80
TPSA84.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide?
The IUPAC name of N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide (CID 171653913) is N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide.
What is the SMILES notation for N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide?
The canonical SMILES for N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide is C=c1ccn(Cc2ccc(C(C)(C)O)cc2OC)/c1=C(/N=C(/N)CC)NCCCCC.
What is the InChIKey of N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide?
The InChIKey is CJLISBHTJUNJKA-WCWDXBQESA-N. The full InChI is InChI=1S/C25H38N4O2/c1-7-9-10-14-27-24(28-22(26)8-2)23-18(3)13-15-29(23)17-19-11-12-20(25(4,5)30)16-21(19)31-6/h11-13,15-16,27,30H,3,7-10,14,17H2,1-2,4-6H3,(H2,26,28)/b24-23+.
What are the key properties of N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide?
N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide has a molecular weight of 426.61 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-[[4-(2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide is sourced from PubChem (CID 171653913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).