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

C26H41N5O3 — CID 171653918

IUPACN'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide
SMILESC=c1ccn(Cc2ccc(COCC(N)CO)cc2OC)/c1=C(/N=C(/N)CC)NCCCCC
InChIInChI=1S/C26H41N5O3/c1-5-7-8-12-29-26(30-24(28)6-2)25-19(3)11-13-31(25)15-21-10-9-20(14-23(21)33-4)17-34-18-22(27)16-32/h9-11,13-14,22,29,32H,3,5-8,12,15-18,27H2,1-2,4H3,(H2,28,30)/b26-25+
InChIKeyXRXUGEZOLLBADW-OCEACIFDSA-N
MW471.65 g/mol
LogP1.40
Rot. Bonds15

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

N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide (PubChem CID 171653918) has the molecular formula C26H41N5O3 and a molecular weight of 471.65 g/mol. Its IUPAC name is N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide.

Molecular Properties

Compound NameN'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide
PubChem CID171653918
Molecular FormulaC26H41N5O3
Molecular Weight471.65 g/mol
Exact Mass471.32
IUPAC NameN'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide
SMILESC=c1ccn(Cc2ccc(COCC(N)CO)cc2OC)/c1=C(/N=C(/N)CC)NCCCCC
InChIInChI=1S/C26H41N5O3/c1-5-7-8-12-29-26(30-24(28)6-2)25-19(3)11-13-31(25)15-21-10-9-20(14-23(21)33-4)17-34-18-22(27)16-32/h9-11,13-14,22,29,32H,3,5-8,12,15-18,27H2,1-2,4H3,(H2,28,30)/b26-25+
InChIKeyXRXUGEZOLLBADW-OCEACIFDSA-N
XLogP1.40
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide?
The IUPAC name of N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide (CID 171653918) is N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide.
What is the SMILES notation for N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide?
The canonical SMILES for N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide is C=c1ccn(Cc2ccc(COCC(N)CO)cc2OC)/c1=C(/N=C(/N)CC)NCCCCC.
What is the InChIKey of N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide?
The InChIKey is XRXUGEZOLLBADW-OCEACIFDSA-N. The full InChI is InChI=1S/C26H41N5O3/c1-5-7-8-12-29-26(30-24(28)6-2)25-19(3)11-13-31(25)15-21-10-9-20(14-23(21)33-4)17-34-18-22(27)16-32/h9-11,13-14,22,29,32H,3,5-8,12,15-18,27H2,1-2,4H3,(H2,28,30)/b26-25+.
What are the key properties of N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide?
N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide has a molecular weight of 471.65 g/mol, XLogP of 1.40, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[1-[[4-[(2-amino-3-hydroxypropoxy)methyl]-2-methoxyphenyl]methyl]-3-methylidenepyrrol-2-ylidene]-(pentylamino)methyl]propanimidamide is sourced from PubChem (CID 171653918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).