N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide

C18H23N5O3 — CID 21349381

IUPACN-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide
SMILESCCC(COCc1ccc(C=O)cc1)Nc1nc(C)nc(NC(C)=O)n1
InChIInChI=1S/C18H23N5O3/c1-4-16(11-26-10-15-7-5-14(9-24)6-8-15)22-18-20-12(2)19-17(23-18)21-13(3)25/h5-9,16H,4,10-11H2,1-3H3,(H2,19,20,21,22,23,25)
InChIKeyVWEQDSQKQSBEHT-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.36
Rot. Bonds9

About N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide

N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide (PubChem CID 21349381) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide
PubChem CID21349381
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide
SMILESCCC(COCc1ccc(C=O)cc1)Nc1nc(C)nc(NC(C)=O)n1
InChIInChI=1S/C18H23N5O3/c1-4-16(11-26-10-15-7-5-14(9-24)6-8-15)22-18-20-12(2)19-17(23-18)21-13(3)25/h5-9,16H,4,10-11H2,1-3H3,(H2,19,20,21,22,23,25)
InChIKeyVWEQDSQKQSBEHT-UHFFFAOYSA-N
XLogP2.36
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide?
The IUPAC name of N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide (CID 21349381) is N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide.
What is the SMILES notation for N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide?
The canonical SMILES for N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide is CCC(COCc1ccc(C=O)cc1)Nc1nc(C)nc(NC(C)=O)n1.
What is the InChIKey of N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide?
The InChIKey is VWEQDSQKQSBEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-4-16(11-26-10-15-7-5-14(9-24)6-8-15)22-18-20-12(2)19-17(23-18)21-13(3)25/h5-9,16H,4,10-11H2,1-3H3,(H2,19,20,21,22,23,25).
What are the key properties of N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide?
N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide has a molecular weight of 357.41 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(4-formylphenyl)methoxy]butan-2-ylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide is sourced from PubChem (CID 21349381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).