N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide

C17H25ClN2O2 — CID 133260357

IUPACN-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide
SMILESCCC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C17H25ClN2O2/c1-6-15(21)20(11-13-8-7-9-14(18)10-13)12(2)16(22)19-17(3,4)5/h7-10,12H,6,11H2,1-5H3,(H,19,22)
InChIKeyXVNIUWQNXAZYRD-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.38
Rot. Bonds5

About N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide

N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide (PubChem CID 133260357) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide
PubChem CID133260357
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC NameN-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide
SMILESCCC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C17H25ClN2O2/c1-6-15(21)20(11-13-8-7-9-14(18)10-13)12(2)16(22)19-17(3,4)5/h7-10,12H,6,11H2,1-5H3,(H,19,22)
InChIKeyXVNIUWQNXAZYRD-UHFFFAOYSA-N
XLogP3.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-tert-butyl-2-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]propanamide
CID 133145508
2-[(2-benzylsulfanylacetyl)-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227344
N-tert-butyl-2-[[2-(3-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132708561
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-tert-butylpropanamide
CID 133259564
2-[3-benzylsulfanylpropanoyl-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133227660
N-tert-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133234180
N-tert-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133153794
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133227452
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153847
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125112022
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133233662
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]propanamide
CID 133220793

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide?
The IUPAC name of N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide (CID 133260357) is N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide is CCC(=O)N(Cc1cccc(Cl)c1)C(C)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide?
The InChIKey is XVNIUWQNXAZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-6-15(21)20(11-13-8-7-9-14(18)10-13)12(2)16(22)19-17(3,4)5/h7-10,12H,6,11H2,1-5H3,(H,19,22).
What are the key properties of N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide?
N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide has a molecular weight of 324.85 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide is sourced from PubChem (CID 133260357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).