N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide

C30H37N3O2 — CID 10367515

IUPACN-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide
SMILESCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C30H37N3O2/c1-3-25(22-31-26-15-17-28(35-2)18-16-26)32-29(34)30(19-8-5-9-20-30)33-27-14-10-13-24(21-27)23-11-6-4-7-12-23/h4,6-7,10-18,21,25,31,33H,3,5,8-9,19-20,22H2,1-2H3,(H,32,34)/t25-/m0/s1
InChIKeyVLWARWUZFQLFRN-VWLOTQADSA-N
MW471.65 g/mol
LogP6.48
Rot. Bonds10

About N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide

N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide (PubChem CID 10367515) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide
PubChem CID10367515
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC NameN-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide
SMILESCC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1
InChIInChI=1S/C30H37N3O2/c1-3-25(22-31-26-15-17-28(35-2)18-16-26)32-29(34)30(19-8-5-9-20-30)33-27-14-10-13-24(21-27)23-11-6-4-7-12-23/h4,6-7,10-18,21,25,31,33H,3,5,8-9,19-20,22H2,1-2H3,(H,32,34)/t25-/m0/s1
InChIKeyVLWARWUZFQLFRN-VWLOTQADSA-N
XLogP6.48
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide (CID 10367515) is N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide is CC[C@@H](CNc1ccc(OC)cc1)NC(=O)C1(Nc2cccc(-c3ccccc3)c2)CCCCC1.
What is the InChIKey of N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide?
The InChIKey is VLWARWUZFQLFRN-VWLOTQADSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-3-25(22-31-26-15-17-28(35-2)18-16-26)32-29(34)30(19-8-5-9-20-30)33-27-14-10-13-24(21-27)23-11-6-4-7-12-23/h4,6-7,10-18,21,25,31,33H,3,5,8-9,19-20,22H2,1-2H3,(H,32,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide?
N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-methoxyanilino)butan-2-yl]-1-(3-phenylanilino)cyclohexane-1-carboxamide is sourced from PubChem (CID 10367515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).