1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one

C21H29ClN2O2 — CID 11211108

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
SMILESCn1c(C(=O)CCCCc2ccccc2)cc(Cl)c1CCC(C)(N)CO
InChIInChI=1S/C21H29ClN2O2/c1-21(23,15-25)13-12-18-17(22)14-19(24(18)2)20(26)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,14,25H,6-7,10-13,15,23H2,1-2H3
InChIKeyUTVIGQPRCHDGTJ-UHFFFAOYSA-N
MW376.93 g/mol
LogP3.92
Rot. Bonds10

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one (PubChem CID 11211108) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
PubChem CID11211108
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
SMILESCn1c(C(=O)CCCCc2ccccc2)cc(Cl)c1CCC(C)(N)CO
InChIInChI=1S/C21H29ClN2O2/c1-21(23,15-25)13-12-18-17(22)14-19(24(18)2)20(26)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,14,25H,6-7,10-13,15,23H2,1-2H3
InChIKeyUTVIGQPRCHDGTJ-UHFFFAOYSA-N
XLogP3.92
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one 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-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11406662
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
CID 11485789
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
CID 11993068
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941
(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentyl)pyrrol-2-yl]butan-1-ol
CID 66672809
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
(2R)-2-amino-2-methyl-4-[5-(5-phenylpentyl)furan-2-yl]butan-1-ol
CID 66673033
1-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one
CID 11291814
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one
CID 59746943
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid
CID 91506630

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one (CID 11211108) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one is Cn1c(C(=O)CCCCc2ccccc2)cc(Cl)c1CCC(C)(N)CO.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
The InChIKey is UTVIGQPRCHDGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2/c1-21(23,15-25)13-12-18-17(22)14-19(24(18)2)20(26)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,14,25H,6-7,10-13,15,23H2,1-2H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one has a molecular weight of 376.93 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 11211108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).