N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide

C31H37N3O3 — CID 11306593

IUPACN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H37N3O3/c1-37-28-18-16-27(17-19-28)32-20-21-33-31(36)29(22-23-8-4-2-5-9-23)34-30(35)26-14-12-25(13-15-26)24-10-6-3-7-11-24/h3,6-7,10-19,23,29,32H,2,4-5,8-9,20-22H2,1H3,(H,33,36)(H,34,35)/t29-/m0/s1
InChIKeyCLFFUHRIORMEDS-LJAQVGFWSA-N
MW499.66 g/mol
LogP5.66
Rot. Bonds11

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

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide (PubChem CID 11306593) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide
PubChem CID11306593
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C31H37N3O3/c1-37-28-18-16-27(17-19-28)32-20-21-33-31(36)29(22-23-8-4-2-5-9-23)34-30(35)26-14-12-25(13-15-26)24-10-6-3-7-11-24/h3,6-7,10-19,23,29,32H,2,4-5,8-9,20-22H2,1H3,(H,33,36)(H,34,35)/t29-/m0/s1
InChIKeyCLFFUHRIORMEDS-LJAQVGFWSA-N
XLogP5.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.66
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)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide (CID 11306593) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide?
The InChIKey is CLFFUHRIORMEDS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-37-28-18-16-27(17-19-28)32-20-21-33-31(36)29(22-23-8-4-2-5-9-23)34-30(35)26-14-12-25(13-15-26)24-10-6-3-7-11-24/h3,6-7,10-19,23,29,32H,2,4-5,8-9,20-22H2,1H3,(H,33,36)(H,34,35)/t29-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide has a molecular weight of 499.66 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 11306593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).