N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

C22H28ClN3O2 — CID 23648347

IUPACN-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H28ClN3O2/c1-15(2)13-20(26-21(27)17-6-4-5-16(3)14-17)22(28)25-12-11-24-19-9-7-18(23)8-10-19/h4-10,14-15,20,24H,11-13H2,1-3H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyJAFPZYCIYCKDRH-FQEVSTJZSA-N
MW401.94 g/mol
LogP4.02
Rot. Bonds9

About N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (PubChem CID 23648347) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
PubChem CID23648347
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC NameN-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H28ClN3O2/c1-15(2)13-20(26-21(27)17-6-4-5-16(3)14-17)22(28)25-12-11-24-19-9-7-18(23)8-10-19/h4-10,14-15,20,24H,11-13H2,1-3H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyJAFPZYCIYCKDRH-FQEVSTJZSA-N
XLogP4.02
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide (CID 23648347) is N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
The InChIKey is JAFPZYCIYCKDRH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-15(2)13-20(26-21(27)17-6-4-5-16(3)14-17)22(28)25-12-11-24-19-9-7-18(23)8-10-19/h4-10,14-15,20,24H,11-13H2,1-3H3,(H,25,28)(H,26,27)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide has a molecular weight of 401.94 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-chloroanilino)ethylamino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).