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

C31H37N3O4 — CID 23648336

IUPACN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C31H37N3O4/c1-37-26-17-15-25(16-18-26)32-19-20-33-31(36)29(21-23-9-4-2-5-10-23)34-30(35)24-11-8-14-28(22-24)38-27-12-6-3-7-13-27/h3,6-8,11-18,22-23,29,32H,2,4-5,9-10,19-21H2,1H3,(H,33,36)(H,34,35)/t29-/m0/s1
InChIKeyIDFVQCZYGKROTO-LJAQVGFWSA-N
MW515.65 g/mol
LogP5.78
Rot. Bonds12

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

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide (PubChem CID 23648336) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide
PubChem CID23648336
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C31H37N3O4/c1-37-26-17-15-25(16-18-26)32-19-20-33-31(36)29(21-23-9-4-2-5-10-23)34-30(35)24-11-8-14-28(22-24)38-27-12-6-3-7-13-27/h3,6-8,11-18,22-23,29,32H,2,4-5,9-10,19-21H2,1H3,(H,33,36)(H,34,35)/t29-/m0/s1
InChIKeyIDFVQCZYGKROTO-LJAQVGFWSA-N
XLogP5.78
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-3-phenoxybenzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide (CID 23648336) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide?
The InChIKey is IDFVQCZYGKROTO-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-37-26-17-15-25(16-18-26)32-19-20-33-31(36)29(21-23-9-4-2-5-10-23)34-30(35)24-11-8-14-28(22-24)38-27-12-6-3-7-13-27/h3,6-8,11-18,22-23,29,32H,2,4-5,9-10,19-21H2,1H3,(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]-3-phenoxybenzamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-3-phenoxybenzamide has a molecular weight of 515.65 g/mol, XLogP of 5.78, 12 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-phenoxybenzamide is sourced from PubChem (CID 23648336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).