ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate

C28H41N3O4 — CID 42696660

IUPACethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(OCC)cc2)C(C)CCCN(CC)CC)cc1
InChIInChI=1S/C28H41N3O4/c1-6-30(7-2)20-10-11-22(5)31(21-23-12-18-26(19-13-23)34-8-3)28(33)29-25-16-14-24(15-17-25)27(32)35-9-4/h12-19,22H,6-11,20-21H2,1-5H3,(H,29,33)
InChIKeyZCJDTLSSILVXLP-UHFFFAOYSA-N
MW483.65 g/mol
LogP5.81
Rot. Bonds14

About ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate

ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate (PubChem CID 42696660) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate
PubChem CID42696660
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC Nameethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(OCC)cc2)C(C)CCCN(CC)CC)cc1
InChIInChI=1S/C28H41N3O4/c1-6-30(7-2)20-10-11-22(5)31(21-23-12-18-26(19-13-23)34-8-3)28(33)29-25-16-14-24(15-17-25)27(32)35-9-4/h12-19,22H,6-11,20-21H2,1-5H3,(H,29,33)
InChIKeyZCJDTLSSILVXLP-UHFFFAOYSA-N
XLogP5.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate with MolForge

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Related Compounds

N-[5-(diethylamino)pentan-2-yl]-N-[(4-ethoxyphenyl)methyl]naphthalene-2-carboxamide
CID 3573105
1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[5-(diethylamino)pentan-2-yl]-3-(4-ethylphenyl)urea
CID 42700392
1-[5-(diethylamino)pentan-2-yl]-3-(2-methoxyphenyl)-1-[(4-phenylmethoxyphenyl)methyl]urea
CID 42700707
ethyl 4-[2-(4-ethoxyphenyl)ethylcarbamoylamino]benzoate
CID 3740892
1-[3-(diethylamino)propyl]-3-(4-ethoxyphenyl)urea
CID 3669043
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
1-benzyl-3-(3-chlorophenyl)-1-[5-(diethylamino)pentan-2-yl]urea
CID 42695687
(2S)-2-[(4-ethoxycarbonylphenyl)methyl-[(4-phenoxyphenyl)carbamothioyl]amino]-4-methylpentanoic acid
CID 92695591
N-[3-(diethylamino)propyl]-N'-(4-ethoxyphenyl)oxamide
CID 108514450
ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
CID 3554898
methyl 4-[[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8799418
4-[3-[(4-ethoxyphenyl)methyl-methylamino]propanoylamino]benzamide
CID 46683346

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate (CID 42696660) is ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(Cc2ccc(OCC)cc2)C(C)CCCN(CC)CC)cc1.
What is the InChIKey of ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate?
The InChIKey is ZCJDTLSSILVXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-6-30(7-2)20-10-11-22(5)31(21-23-12-18-26(19-13-23)34-8-3)28(33)29-25-16-14-24(15-17-25)27(32)35-9-4/h12-19,22H,6-11,20-21H2,1-5H3,(H,29,33).
What are the key properties of ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate?
ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate has a molecular weight of 483.65 g/mol, XLogP of 5.81, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(diethylamino)pentan-2-yl-[(4-ethoxyphenyl)methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 42696660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).