(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol

C22H30N2O2 — CID 7362396

IUPAC(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1cccn1Cc1ccccc1)CC(C)C
InChIInChI=1S/C22H30N2O2/c1-4-13-26-18-22(25)17-23(14-19(2)3)16-21-11-8-12-24(21)15-20-9-6-5-7-10-20/h1,5-12,19,22,25H,13-18H2,2-3H3/t22-/m0/s1
InChIKeyZRWPNNTXMKXNND-QFIPXVFZSA-N
MW354.49 g/mol
LogP3.01
Rot. Bonds11

About (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 7362396) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID7362396
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1cccn1Cc1ccccc1)CC(C)C
InChIInChI=1S/C22H30N2O2/c1-4-13-26-18-22(25)17-23(14-19(2)3)16-21-11-8-12-24(21)15-20-9-6-5-7-10-20/h1,5-12,19,22,25H,13-18H2,2-3H3/t22-/m0/s1
InChIKeyZRWPNNTXMKXNND-QFIPXVFZSA-N
XLogP3.01
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]-3-prop-2-ynoxypropan-2-ol
CID 42794671
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 7431496
(2R)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 7419693
(1-benzylpyrrol-2-yl)methyl-[(2S)-2-hydroxy-3-prop-2-ynoxypropyl]-(3-methylbutyl)azanium
CID 7205873
(2R)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7216350
1-methoxy-3-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 42794946
1-[(1-benzylpyrrol-2-yl)methyl-(3-methylbutyl)amino]butan-2-ol
CID 42794643
1-[cyclohexylmethyl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42794874
1-[cyclopropyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 42794956
1-[benzyl(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713638
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161554
(2S)-1-[benzyl(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161426

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 7362396) is (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(Cc1cccn1Cc1ccccc1)CC(C)C.
What is the InChIKey of (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is ZRWPNNTXMKXNND-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-4-13-26-18-22(25)17-23(14-19(2)3)16-21-11-8-12-24(21)15-20-9-6-5-7-10-20/h1,5-12,19,22,25H,13-18H2,2-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 354.49 g/mol, XLogP of 3.01, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 7362396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).