2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile

C28H33N3O — CID 42795180

IUPAC2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
SMILESCOc1cccc(Cn2cccc2CN(Cc2ccccc2C#N)CC2CCCCC2)c1
InChIInChI=1S/C28H33N3O/c1-32-28-15-7-11-24(17-28)20-31-16-8-14-27(31)22-30(19-23-9-3-2-4-10-23)21-26-13-6-5-12-25(26)18-29/h5-8,11-17,23H,2-4,9-10,19-22H2,1H3
InChIKeyLDJSNKAXLBCLJI-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.00
Rot. Bonds9

About 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile

2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile (PubChem CID 42795180) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
PubChem CID42795180
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile
SMILESCOc1cccc(Cn2cccc2CN(Cc2ccccc2C#N)CC2CCCCC2)c1
InChIInChI=1S/C28H33N3O/c1-32-28-15-7-11-24(17-28)20-31-16-8-14-27(31)22-30(19-23-9-3-2-4-10-23)21-26-13-6-5-12-25(26)18-29/h5-8,11-17,23H,2-4,9-10,19-22H2,1H3
InChIKeyLDJSNKAXLBCLJI-UHFFFAOYSA-N
XLogP6.00
TPSA41.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 7205208
1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 42794978
2-chloro-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762993
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
N-[(4-methoxyphenyl)methyl]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
CID 42795161
N-cyclohexyl-3,5-dimethoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3457406
N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 42762998
methyl 2-[[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzoate
CID 7411908
N-[(3-methoxyphenyl)methyl]-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-phenylmethanamine
CID 42795101
N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3975484
3-cyclopentyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylpropanamide
CID 3270259
2-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]methyl]benzonitrile
CID 42795120

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The IUPAC name of 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile (CID 42795180) is 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile is COc1cccc(Cn2cccc2CN(Cc2ccccc2C#N)CC2CCCCC2)c1.
What is the InChIKey of 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
The InChIKey is LDJSNKAXLBCLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c1-32-28-15-7-11-24(17-28)20-31-16-8-14-27(31)22-30(19-23-9-3-2-4-10-23)21-26-13-6-5-12-25(26)18-29/h5-8,11-17,23H,2-4,9-10,19-22H2,1H3.
What are the key properties of 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile?
2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile has a molecular weight of 427.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 42795180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).