N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide

C28H41N3O — CID 42870251

IUPACN-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
SMILESCc1ccc(C2CN(Cc3cccn3C)CC2CN(C(=O)C(C)C)C2CCCCC2)cc1
InChIInChI=1S/C28H41N3O/c1-21(2)28(32)31(25-9-6-5-7-10-25)18-24-17-30(19-26-11-8-16-29(26)4)20-27(24)23-14-12-22(3)13-15-23/h8,11-16,21,24-25,27H,5-7,9-10,17-20H2,1-4H3
InChIKeyJZYGIAVQRXNAMC-UHFFFAOYSA-N
MW435.66 g/mol
LogP5.37
Rot. Bonds7

About N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide

N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide (PubChem CID 42870251) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
PubChem CID42870251
Molecular FormulaC28H41N3O
Molecular Weight435.66 g/mol
Exact Mass435.32
IUPAC NameN-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
SMILESCc1ccc(C2CN(Cc3cccn3C)CC2CN(C(=O)C(C)C)C2CCCCC2)cc1
InChIInChI=1S/C28H41N3O/c1-21(2)28(32)31(25-9-6-5-7-10-25)18-24-17-30(19-26-11-8-16-29(26)4)20-27(24)23-14-12-22(3)13-15-23/h8,11-16,21,24-25,27H,5-7,9-10,17-20H2,1-4H3
InChIKeyJZYGIAVQRXNAMC-UHFFFAOYSA-N
XLogP5.37
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide?
The IUPAC name of N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide (CID 42870251) is N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide.
What is the SMILES notation for N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide?
The canonical SMILES for N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide is Cc1ccc(C2CN(Cc3cccn3C)CC2CN(C(=O)C(C)C)C2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide?
The InChIKey is JZYGIAVQRXNAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3O/c1-21(2)28(32)31(25-9-6-5-7-10-25)18-24-17-30(19-26-11-8-16-29(26)4)20-27(24)23-14-12-22(3)13-15-23/h8,11-16,21,24-25,27H,5-7,9-10,17-20H2,1-4H3.
What are the key properties of N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide?
N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide has a molecular weight of 435.66 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-methyl-N-[[4-(4-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]pyrrolidin-3-yl]methyl]propanamide is sourced from PubChem (CID 42870251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).