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

C30H40N2O3 — CID 42794978

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

1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 42794978) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
• PubChem CID: 42794978
• Molecular Formula: C30H40N2O3
• Molecular Weight: 476.66 g/mol
• Exact Mass: 476.30
• IUPAC Name: 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
• SMILES: COc1cccc(Cn2cccc2CN(CC(O)COCc2ccccc2)CC2CCCCC2)c1
• InChI: InChI=1S/C30H40N2O3/c1-34-30-16-8-14-27(18-30)20-32-17-9-15-28(32)21-31(19-25-10-4-2-5-11-25)22-29(33)24-35-23-26-12-6-3-7-13-26/h3,6-9,12-18,25,29,33H,2,4-5,10-11,19-24H2,1H3
• InChIKey: XNUMBSFJNSENSF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 46.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

The IUPAC name of 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 42794978) is 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

What is the SMILES notation for 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

The canonical SMILES for 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is COc1cccc(Cn2cccc2CN(CC(O)COCc2ccccc2)CC2CCCCC2)c1.

What is the InChIKey of 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

The InChIKey is XNUMBSFJNSENSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-34-30-16-8-14-27(18-30)20-32-17-9-15-28(32)21-31(19-25-10-4-2-5-11-25)22-29(33)24-35-23-26-12-6-3-7-13-26/h3,6-9,12-18,25,29,33H,2,4-5,10-11,19-24H2,1H3.

What are the key properties of 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?

1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 476.66 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyclohexylmethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 42794978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).