4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide

C27H31N3O3 — CID 86887696

IUPAC4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)NC(C)c1ccccc1Oc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-5-30(19-21-15-17-22(18-16-21)26(31)29(3)4)27(32)28-20(2)24-13-9-10-14-25(24)33-23-11-7-6-8-12-23/h6-18,20H,5,19H2,1-4H3,(H,28,32)
InChIKeyACFNGXJUTWDCJB-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.47
Rot. Bonds8

About 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 86887696) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID86887696
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)NC(C)c1ccccc1Oc1ccccc1
InChIInChI=1S/C27H31N3O3/c1-5-30(19-21-15-17-22(18-16-21)26(31)29(3)4)27(32)28-20(2)24-13-9-10-14-25(24)33-23-11-7-6-8-12-23/h6-18,20H,5,19H2,1-4H3,(H,28,32)
InChIKeyACFNGXJUTWDCJB-UHFFFAOYSA-N
XLogP5.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-1-ethyl-3-[1-(2-phenoxyphenyl)ethyl]urea
CID 86881053
N-[2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]-2-oxoethyl]-4-phenoxybenzamide
CID 8008838
methyl 4-[[ethyl-[4-(2-methylphenoxy)benzoyl]amino]methyl]benzoate
CID 125468730
N-benzyl-N-ethyl-2-(2-phenoxyanilino)acetamide
CID 108999057
(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010087
N-benzyl-N-ethyl-3-(2-phenoxyanilino)propanamide
CID 109023002
N'-[1-(2-phenoxyphenyl)ethyl]-N-phenyloxamide
CID 86878935
3-[1-(2-chlorophenyl)ethyl]-1,1-diethylurea
CID 115583154
1-benzyl-1-ethyl-3-(2-propan-2-ylphenyl)urea
CID 108989019
1-benzyl-1-ethyl-3-(2-phenoxyethyl)urea
CID 108887045
4-[[[N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873291
5-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 82846735

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide (CID 86887696) is 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide is CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)NC(C)c1ccccc1Oc1ccccc1.
What is the InChIKey of 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is ACFNGXJUTWDCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-5-30(19-21-15-17-22(18-16-21)26(31)29(3)4)27(32)28-20(2)24-13-9-10-14-25(24)33-23-11-7-6-8-12-23/h6-18,20H,5,19H2,1-4H3,(H,28,32).
What are the key properties of 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 445.56 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[1-(2-phenoxyphenyl)ethylcarbamoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 86887696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).