N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide

C32H33N3O4 — CID 143980751

IUPACN-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)C2C=CC=CC(N)=C2)cc1COc1ccc(NC(C)=O)cc1
InChIInChI=1S/C32H33N3O4/c1-23(36)34-29-13-15-30(16-14-29)39-22-27-18-25(12-17-31(27)38-2)21-35(20-24-8-4-3-5-9-24)32(37)26-10-6-7-11-28(33)19-26/h3-19,26H,20-22,33H2,1-2H3,(H,34,36)
InChIKeyHLWHJGJWGPAPHU-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.35
Rot. Bonds10

About N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide

N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide (PubChem CID 143980751) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide.

Molecular Properties

Compound NameN-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide
PubChem CID143980751
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC NameN-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)C2C=CC=CC(N)=C2)cc1COc1ccc(NC(C)=O)cc1
InChIInChI=1S/C32H33N3O4/c1-23(36)34-29-13-15-30(16-14-29)39-22-27-18-25(12-17-31(27)38-2)21-35(20-24-8-4-3-5-9-24)32(37)26-10-6-7-11-28(33)19-26/h3-19,26H,20-22,33H2,1-2H3,(H,34,36)
InChIKeyHLWHJGJWGPAPHU-UHFFFAOYSA-N
XLogP5.35
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide?
The IUPAC name of N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide (CID 143980751) is N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide.
What is the SMILES notation for N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide?
The canonical SMILES for N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide is COc1ccc(CN(Cc2ccccc2)C(=O)C2C=CC=CC(N)=C2)cc1COc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide?
The InChIKey is HLWHJGJWGPAPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-23(36)34-29-13-15-30(16-14-29)39-22-27-18-25(12-17-31(27)38-2)21-35(20-24-8-4-3-5-9-24)32(37)26-10-6-7-11-28(33)19-26/h3-19,26H,20-22,33H2,1-2H3,(H,34,36).
What are the key properties of N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide?
N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 5.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-acetamidophenoxy)methyl]-4-methoxyphenyl]methyl]-3-amino-N-benzylcyclohepta-2,4,6-triene-1-carboxamide is sourced from PubChem (CID 143980751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).