2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C29H34FN3O6 — CID 5083013

IUPAC2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCOc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)o2)CC2CCCO2)c(OC)c1
InChIInChI=1S/C29H34FN3O6/c1-20-6-11-25(39-20)18-32(16-21-7-9-22(30)10-8-21)28(34)19-33(17-24-5-4-14-38-24)29(35)31-26-13-12-23(36-2)15-27(26)37-3/h6-13,15,24H,4-5,14,16-19H2,1-3H3,(H,31,35)
InChIKeyLWAPKMKCZKEWQZ-UHFFFAOYSA-N
MW539.60 g/mol
LogP4.99
Rot. Bonds11

About 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 5083013) has the molecular formula C29H34FN3O6 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
PubChem CID5083013
Molecular FormulaC29H34FN3O6
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
SMILESCOc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)o2)CC2CCCO2)c(OC)c1
InChIInChI=1S/C29H34FN3O6/c1-20-6-11-25(39-20)18-32(16-21-7-9-22(30)10-8-21)28(34)19-33(17-24-5-4-14-38-24)29(35)31-26-13-12-23(36-2)15-27(26)37-3/h6-13,15,24H,4-5,14,16-19H2,1-3H3,(H,31,35)
InChIKeyLWAPKMKCZKEWQZ-UHFFFAOYSA-N
XLogP4.99
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3430030
2-[(4-cyanophenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 93109943
2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3444284
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 5103992
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]dodecanamide
CID 98397338
N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 5155730
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 4037416
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,4-dimethoxyphenyl)carbamoyl-propylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 5061295
N-[(4-fluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3457806
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 5052075
N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 5099361
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)carbamoyl-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 93109942

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 5083013) is 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is COc1ccc(NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)Cc2ccc(C)o2)CC2CCCO2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
The InChIKey is LWAPKMKCZKEWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O6/c1-20-6-11-25(39-20)18-32(16-21-7-9-22(30)10-8-21)28(34)19-33(17-24-5-4-14-38-24)29(35)31-26-13-12-23(36-2)15-27(26)37-3/h6-13,15,24H,4-5,14,16-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?
2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 539.60 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 5083013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).