(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol

C27H36N2O2 — CID 7419693

IUPAC(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCc1ccccc1Cn1cccc1CN(CC(C)C)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C27H36N2O2/c1-22(2)16-28(19-27(30)21-31-20-24-11-5-4-6-12-24)18-26-14-9-15-29(26)17-25-13-8-7-10-23(25)3/h4-15,22,27,30H,16-21H2,1-3H3/t27-/m1/s1
InChIKeyNYCZVNZLTPDXKD-HHHXNRCGSA-N
MW420.60 g/mol
LogP4.88
Rot. Bonds12

About (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol

(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol (PubChem CID 7419693) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
PubChem CID7419693
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
SMILESCc1ccccc1Cn1cccc1CN(CC(C)C)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C27H36N2O2/c1-22(2)16-28(19-27(30)21-31-20-24-11-5-4-6-12-24)18-26-14-9-15-29(26)17-25-13-8-7-10-23(25)3/h4-15,22,27,30H,16-21H2,1-3H3/t27-/m1/s1
InChIKeyNYCZVNZLTPDXKD-HHHXNRCGSA-N
XLogP4.88
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

3-methyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 42794839
(2R)-1-[benzyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]butan-2-ol
CID 7409827
(2R)-1-[3-methylbutyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7207225
(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7362396
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 7431496
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164962
1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 46007981
1-[2-methoxyethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]pentan-2-ol
CID 42794861
N-benzyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylmethoxyacetamide
CID 3626139
(2S)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 7249283
1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42794874
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 (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol (CID 7419693) is (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol is Cc1ccccc1Cn1cccc1CN(CC(C)C)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is NYCZVNZLTPDXKD-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-22(2)16-28(19-27(30)21-31-20-24-11-5-4-6-12-24)18-26-14-9-15-29(26)17-25-13-8-7-10-23(25)3/h4-15,22,27,30H,16-21H2,1-3H3/t27-/m1/s1.
What are the key properties of (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol?
(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 420.60 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 7419693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).