N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide

C27H37N3O3 — CID 23648314

IUPACN-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H37N3O3/c1-20-7-6-10-22(19-20)26(31)30-25(16-11-21-8-4-3-5-9-21)27(32)29-18-17-28-23-12-14-24(33-2)15-13-23/h6-7,10,12-15,19,21,25,28H,3-5,8-9,11,16-18H2,1-2H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyMNECACXIBPFIKN-VWLOTQADSA-N
MW451.61 g/mol
LogP4.69
Rot. Bonds11

About N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide

N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 23648314) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID23648314
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC NameN-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C27H37N3O3/c1-20-7-6-10-22(19-20)26(31)30-25(16-11-21-8-4-3-5-9-21)27(32)29-18-17-28-23-12-14-24(33-2)15-13-23/h6-7,10,12-15,19,21,25,28H,3-5,8-9,11,16-18H2,1-2H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKeyMNECACXIBPFIKN-VWLOTQADSA-N
XLogP4.69
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide (CID 23648314) is N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is MNECACXIBPFIKN-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-20-7-6-10-22(19-20)26(31)30-25(16-11-21-8-4-3-5-9-21)27(32)29-18-17-28-23-12-14-24(33-2)15-13-23/h6-7,10,12-15,19,21,25,28H,3-5,8-9,11,16-18H2,1-2H3,(H,29,32)(H,30,31)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide?
N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 451.61 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).