butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate

C20H31NO3 — CID 23465162

IUPACbutyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate
SMILESCCCCOC(=O)CN(C(=O)c1cccc(CCCC)c1)C(C)C
InChIInChI=1S/C20H31NO3/c1-5-7-10-17-11-9-12-18(14-17)20(23)21(16(3)4)15-19(22)24-13-8-6-2/h9,11-12,14,16H,5-8,10,13,15H2,1-4H3
InChIKeyLMDQOEJLNNNYMM-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.22
Rot. Bonds10

About butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate

butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate (PubChem CID 23465162) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate
PubChem CID23465162
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Namebutyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate
SMILESCCCCOC(=O)CN(C(=O)c1cccc(CCCC)c1)C(C)C
InChIInChI=1S/C20H31NO3/c1-5-7-10-17-11-9-12-18(14-17)20(23)21(16(3)4)15-19(22)24-13-8-6-2/h9,11-12,14,16H,5-8,10,13,15H2,1-4H3
InChIKeyLMDQOEJLNNNYMM-UHFFFAOYSA-N
XLogP4.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate
CID 23465135
ethyl 2-[(3-aminobenzoyl)-propan-2-ylamino]acetate
CID 54915824
ethyl 2-[[3-(dimethylamino)benzoyl]-propan-2-ylamino]acetate
CID 61022059
lithium 3-butylbenzoate
CID 101299949
methyl 2-[(3-cyanobenzoyl)-propan-2-ylamino]acetate
CID 54941803
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
undecyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710673
octyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710670
decyl 2-[methyl-(3-methylbenzoyl)amino]acetate
CID 91710672
N-hydroxy-N-methyl-3-tridecylbenzamide
CID 159220430
methyl 2-[(3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 54941995
3-(2-aminoethyl)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide
CID 62593152

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate?
The IUPAC name of butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate (CID 23465162) is butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate.
What is the SMILES notation for butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate?
The canonical SMILES for butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate is CCCCOC(=O)CN(C(=O)c1cccc(CCCC)c1)C(C)C.
What is the InChIKey of butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate?
The InChIKey is LMDQOEJLNNNYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-5-7-10-17-11-9-12-18(14-17)20(23)21(16(3)4)15-19(22)24-13-8-6-2/h9,11-12,14,16H,5-8,10,13,15H2,1-4H3.
What are the key properties of butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate?
butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate has a molecular weight of 333.47 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(3-butylbenzoyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 23465162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).