[4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C25H35N3O — CID 44568352

IUPAC[4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)cc(N(CC2CCCCC2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIInChI=1S/C25H35N3O/c1-19-13-20(2)15-22(14-19)28(17-21-9-5-4-6-10-21)23-16-24(26(3)18-23)25(29)27-11-7-8-12-27/h13-16,18,21H,4-12,17H2,1-3H3
InChIKeyOCYUASHDXLVURR-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.60
Rot. Bonds5

About [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568352) has the molecular formula C25H35N3O and a molecular weight of 393.58 g/mol. Its IUPAC name is [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568352
Molecular FormulaC25H35N3O
Molecular Weight393.58 g/mol
Exact Mass393.28
IUPAC Name[4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)cc(N(CC2CCCCC2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIInChI=1S/C25H35N3O/c1-19-13-20(2)15-22(14-19)28(17-21-9-5-4-6-10-21)23-16-24(26(3)18-23)25(29)27-11-7-8-12-27/h13-16,18,21H,4-12,17H2,1-3H3
InChIKeyOCYUASHDXLVURR-UHFFFAOYSA-N
XLogP5.60
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568352) is [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cc1cc(C)cc(N(CC2CCCCC2)c2cc(C(=O)N3CCCC3)n(C)c2)c1.
What is the InChIKey of [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is OCYUASHDXLVURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O/c1-19-13-20(2)15-22(14-19)28(17-21-9-5-4-6-10-21)23-16-24(26(3)18-23)25(29)27-11-7-8-12-27/h13-16,18,21H,4-12,17H2,1-3H3.
What are the key properties of [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 393.58 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(cyclohexylmethyl)-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).