but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline

C32H47ClN4O4 — CID 142911643

IUPACbut-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline
SMILESC=CCC.CNC(=O)c1ccc(C(=O)N2CCC[C@@H]2CCNC(=O)OC(C)(C)C)c(Cl)c1.Cc1ccc(N)c(C)c1
InChIInChI=1S/C20H28ClN3O4.C8H11N.C4H8/c1-20(2,3)28-19(27)23-10-9-14-6-5-11-24(14)18(26)15-8-7-13(12-16(15)21)17(25)22-4;1-6-3-4-8(9)7(2)5-6;1-3-4-2/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,22,25)(H,23,27);3-5H,9H2,1-2H3;3H,1,4H2,2H3/t14-;;/m1../s1
InChIKeyOARAIAGWJCHADP-FMOMHUKBSA-N
MW587.21 g/mol
LogP6.69
Rot. Bonds6

About but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline

but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline (PubChem CID 142911643) has the molecular formula C32H47ClN4O4 and a molecular weight of 587.21 g/mol. Its IUPAC name is but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline.

Molecular Properties

Compound Namebut-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline
PubChem CID142911643
Molecular FormulaC32H47ClN4O4
Molecular Weight587.21 g/mol
Exact Mass586.33
IUPAC Namebut-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline
SMILESC=CCC.CNC(=O)c1ccc(C(=O)N2CCC[C@@H]2CCNC(=O)OC(C)(C)C)c(Cl)c1.Cc1ccc(N)c(C)c1
InChIInChI=1S/C20H28ClN3O4.C8H11N.C4H8/c1-20(2,3)28-19(27)23-10-9-14-6-5-11-24(14)18(26)15-8-7-13(12-16(15)21)17(25)22-4;1-6-3-4-8(9)7(2)5-6;1-3-4-2/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,22,25)(H,23,27);3-5H,9H2,1-2H3;3H,1,4H2,2H3/t14-;;/m1../s1
InChIKeyOARAIAGWJCHADP-FMOMHUKBSA-N
XLogP6.69
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.21
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline?
The IUPAC name of but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline (CID 142911643) is but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline.
What is the SMILES notation for but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline?
The canonical SMILES for but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline is C=CCC.CNC(=O)c1ccc(C(=O)N2CCC[C@@H]2CCNC(=O)OC(C)(C)C)c(Cl)c1.Cc1ccc(N)c(C)c1.
What is the InChIKey of but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline?
The InChIKey is OARAIAGWJCHADP-FMOMHUKBSA-N. The full InChI is InChI=1S/C20H28ClN3O4.C8H11N.C4H8/c1-20(2,3)28-19(27)23-10-9-14-6-5-11-24(14)18(26)15-8-7-13(12-16(15)21)17(25)22-4;1-6-3-4-8(9)7(2)5-6;1-3-4-2/h7-8,12,14H,5-6,9-11H2,1-4H3,(H,22,25)(H,23,27);3-5H,9H2,1-2H3;3H,1,4H2,2H3/t14-;;/m1../s1.
What are the key properties of but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline?
but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline has a molecular weight of 587.21 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;tert-butyl N-[2-[(2R)-1-[2-chloro-4-(methylcarbamoyl)benzoyl]pyrrolidin-2-yl]ethyl]carbamate;2,4-dimethylaniline is sourced from PubChem (CID 142911643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).