2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide

C28H29N3O5 — CID 20737948

IUPAC2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide
SMILESCOc1cc(CC(=O)N(C)Cc2ccc3c(c2)CCC(=O)O3)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H29N3O5/c1-18-6-4-5-7-22(18)29-28(34)30-23-11-8-19(15-25(23)35-3)16-26(32)31(2)17-20-9-12-24-21(14-20)10-13-27(33)36-24/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3,(H2,29,30,34)
InChIKeyDYBWJPJHDJXQNT-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.70
Rot. Bonds7

About 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide

2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide (PubChem CID 20737948) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide
PubChem CID20737948
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Name2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide
SMILESCOc1cc(CC(=O)N(C)Cc2ccc3c(c2)CCC(=O)O3)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C28H29N3O5/c1-18-6-4-5-7-22(18)29-28(34)30-23-11-8-19(15-25(23)35-3)16-26(32)31(2)17-20-9-12-24-21(14-20)10-13-27(33)36-24/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3,(H2,29,30,34)
InChIKeyDYBWJPJHDJXQNT-UHFFFAOYSA-N
XLogP4.70
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 20737913
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
CID 70089160
2-acetamido-3-[2-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]methyl]-4,5-dihydro-1,3-thiazol-5-yl]propanoic acid
CID 18755704
2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid
CID 57213491
2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid
CID 21077916
3-[1,3-benzodioxol-5-ylmethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
CID 18315228
3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 20738032
2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-(piperidin-4-ylmethyl)acetamide
CID 70077446
methyl 2-methyl-3-[3-[[methyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]methyl]phenyl]propanoate
CID 20738471
3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
CID 18315247
3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 70086900

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide?
The IUPAC name of 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide (CID 20737948) is 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide?
The canonical SMILES for 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide is COc1cc(CC(=O)N(C)Cc2ccc3c(c2)CCC(=O)O3)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide?
The InChIKey is DYBWJPJHDJXQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5/c1-18-6-4-5-7-22(18)29-28(34)30-23-11-8-19(15-25(23)35-3)16-26(32)31(2)17-20-9-12-24-21(14-20)10-13-27(33)36-24/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3,(H2,29,30,34).
What are the key properties of 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide?
2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide has a molecular weight of 487.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide is sourced from PubChem (CID 20737948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).