ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate

C23H37N3O3 — CID 23550127

IUPACethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(CN(N)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H37N3O3/c1-5-29-21(27)14-15-25-22(28)18-8-6-17(7-9-18)16-26(24)20-12-10-19(11-13-20)23(2,3)4/h6-9,19-20H,5,10-16,24H2,1-4H3,(H,25,28)
InChIKeyWEIXXVIATIZXPL-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.65
Rot. Bonds8

About ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate

ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate (PubChem CID 23550127) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate
PubChem CID23550127
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nameethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(CN(N)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C23H37N3O3/c1-5-29-21(27)14-15-25-22(28)18-8-6-17(7-9-18)16-26(24)20-12-10-19(11-13-20)23(2,3)4/h6-9,19-20H,5,10-16,24H2,1-4H3,(H,25,28)
InChIKeyWEIXXVIATIZXPL-UHFFFAOYSA-N
XLogP3.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
ethyl 3-[3-[(4-ethylbenzoyl)amino]propanoylamino]propanoate
CID 91714717
3-[[4-[[(4-tert-butylcyclohexyl)-(6-methyl-1H-benzimidazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 11352329
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827795
3-[[4-[[(4-tert-butylcyclohexyl)-[N-cyano-N'-(3,5-dichlorophenyl)carbamimidoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 59122996
ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275
methyl 2-[[4-[[(4-tert-butylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propanoate
CID 22502074
4-tert-butyl-N-[2-[cyclopropyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzamide
CID 46592100
ethyl 3-[[4-[[[4-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]carbamoylamino]methyl]benzoyl]amino]propanoate
CID 154532691
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827849

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate (CID 23550127) is ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(CN(N)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate?
The InChIKey is WEIXXVIATIZXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-5-29-21(27)14-15-25-22(28)18-8-6-17(7-9-18)16-26(24)20-12-10-19(11-13-20)23(2,3)4/h6-9,19-20H,5,10-16,24H2,1-4H3,(H,25,28).
What are the key properties of ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate?
ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate has a molecular weight of 403.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[[amino-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 23550127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).