1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol

C29H38N2O — CID 42794802

IUPAC1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccccc1)Cc1cccn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H38N2O/c1-5-6-14-28(32)23-30(20-24-11-8-7-9-12-24)22-27-13-10-19-31(27)21-25-15-17-26(18-16-25)29(2,3)4/h5,7-13,15-19,28,32H,1,6,14,20-23H2,2-4H3
InChIKeyLMBRBYKWJMEJOK-UHFFFAOYSA-N
MW430.64 g/mol
LogP6.16
Rot. Bonds11

About 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol

1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol (PubChem CID 42794802) has the molecular formula C29H38N2O and a molecular weight of 430.64 g/mol. Its IUPAC name is 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol.

Molecular Properties

Compound Name1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
PubChem CID42794802
Molecular FormulaC29H38N2O
Molecular Weight430.64 g/mol
Exact Mass430.30
IUPAC Name1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
SMILESC=CCCC(O)CN(Cc1ccccc1)Cc1cccn1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H38N2O/c1-5-6-14-28(32)23-30(20-24-11-8-7-9-12-24)22-27-13-10-19-31(27)21-25-15-17-26(18-16-25)29(2,3)4/h5,7-13,15-19,28,32H,1,6,14,20-23H2,2-4H3
InChIKeyLMBRBYKWJMEJOK-UHFFFAOYSA-N
XLogP6.16
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1-benzylpyrrol-2-yl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 42794651
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]pentan-2-ol
CID 42794821
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methoxypropyl)amino]pentan-2-ol
CID 42794831
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]pentan-2-ol
CID 46128305
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-prop-2-enylamino]propan-2-ol
CID 7338461
(2R)-1-[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 7415804
1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(2-methoxyethyl)amino]-3-methoxypropan-2-ol
CID 42794817
(2R)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 7431496
(2R)-1-[cyclohexylmethyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 93116188
(2S)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-(3-methylbutyl)amino]-3-methylbutan-2-ol
CID 7411937
(2S)-1-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]hex-5-en-2-ol
CID 7296045
(2R)-1-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl-[(2R)-3-methylbutan-2-yl]amino]-3-prop-2-enoxypropan-2-ol
CID 98623099

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol?
The IUPAC name of 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol (CID 42794802) is 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol.
What is the SMILES notation for 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol?
The canonical SMILES for 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1ccccc1)Cc1cccn1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol?
The InChIKey is LMBRBYKWJMEJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O/c1-5-6-14-28(32)23-30(20-24-11-8-7-9-12-24)22-27-13-10-19-31(27)21-25-15-17-26(18-16-25)29(2,3)4/h5,7-13,15-19,28,32H,1,6,14,20-23H2,2-4H3.
What are the key properties of 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol?
1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol has a molecular weight of 430.64 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[[1-[(4-tert-butylphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol is sourced from PubChem (CID 42794802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).