butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate

C22H35NO3 — CID 23465135

IUPACbutyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate
SMILESCCCCOC(=O)CN(C(=O)c1cc(C(C)C)cc(C(C)C)c1)C(C)C
InChIInChI=1S/C22H35NO3/c1-8-9-10-26-21(24)14-23(17(6)7)22(25)20-12-18(15(2)3)11-19(13-20)16(4)5/h11-13,15-17H,8-10,14H2,1-7H3
InChIKeyFTTMVCAXKZQEIY-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.13
Rot. Bonds9

About butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate

butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate (PubChem CID 23465135) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate
PubChem CID23465135
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Namebutyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate
SMILESCCCCOC(=O)CN(C(=O)c1cc(C(C)C)cc(C(C)C)c1)C(C)C
InChIInChI=1S/C22H35NO3/c1-8-9-10-26-21(24)14-23(17(6)7)22(25)20-12-18(15(2)3)11-19(13-20)16(4)5/h11-13,15-17H,8-10,14H2,1-7H3
InChIKeyFTTMVCAXKZQEIY-UHFFFAOYSA-N
XLogP5.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.13
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-butylbenzoyl)-propan-2-ylamino]acetate
CID 23465162
ethyl 2-[(3,5-dibromobenzoyl)-propan-2-ylamino]acetate
CID 103908490
ethyl 2-[(2-butoxy-2-oxoethyl)-propan-2-ylamino]acetate
CID 62026057
N,N-diethyl-3,5-di(propan-2-yl)benzamide
CID 71210847
ethyl 2-[(4-fluorobenzoyl)-propan-2-ylamino]acetate
CID 55024464
ethyl 2-[[3-(dimethylamino)benzoyl]-propan-2-ylamino]acetate
CID 61022059
4-butoxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61040169
butyl 2-[methyl-(4-methylbenzoyl)amino]acetate
CID 91710677
ethyl 2-[2,3-dihydro-1H-indene-5-carbonyl(propan-2-yl)amino]acetate
CID 61021441
butyl 2-(dimethylamino)acetate;methane
CID 157088664
ethyl 2-[(3-fluoro-4-methoxybenzoyl)-propan-2-ylamino]acetate
CID 61022662
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]-propan-2-ylamino]acetate
CID 78878012

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate?
The IUPAC name of butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate (CID 23465135) is butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate.
What is the SMILES notation for butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate?
The canonical SMILES for butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate is CCCCOC(=O)CN(C(=O)c1cc(C(C)C)cc(C(C)C)c1)C(C)C.
What is the InChIKey of butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate?
The InChIKey is FTTMVCAXKZQEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-8-9-10-26-21(24)14-23(17(6)7)22(25)20-12-18(15(2)3)11-19(13-20)16(4)5/h11-13,15-17H,8-10,14H2,1-7H3.
What are the key properties of butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate?
butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate has a molecular weight of 361.53 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[3,5-di(propan-2-yl)benzoyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 23465135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).