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

C22H31ClN2O2 — CID 11406662

IUPAC1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
SMILESCCC(N)(CO)CCc1c(Cl)cc(C(=O)CCCCc2ccccc2)n1C
InChIInChI=1S/C22H31ClN2O2/c1-3-22(24,16-26)14-13-19-18(23)15-20(25(19)2)21(27)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,15,26H,3,7-8,11-14,16,24H2,1-2H3
InChIKeyDYEKOWKSFBHUNP-UHFFFAOYSA-N
MW390.96 g/mol
LogP4.31
Rot. Bonds11

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

1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one (PubChem CID 11406662) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
PubChem CID11406662
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC Name1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
SMILESCCC(N)(CO)CCc1c(Cl)cc(C(=O)CCCCc2ccccc2)n1C
InChIInChI=1S/C22H31ClN2O2/c1-3-22(24,16-26)14-13-19-18(23)15-20(25(19)2)21(27)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,15,26H,3,7-8,11-14,16,24H2,1-2H3
InChIKeyDYEKOWKSFBHUNP-UHFFFAOYSA-N
XLogP4.31
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11211108
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-[4-[(2-amino-3-hydroxy-2-methylpropoxy)methyl]-3-chlorophenyl]-4-phenylbutan-1-one
CID 11291814
1-[4-[3,6-diamino-4,5-dihydroxy-3,6-bis(hydroxymethyl)-8-(4-octylphenyl)octyl]phenyl]-5-phenylpentan-1-one
CID 57436145
acetic acid;2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
CID 46207226
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605
6-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]hexanoic acid;hydrochloride
CID 71316995
[(2R)-2-amino-2-ethyl-4-[5-(5-phenylpentanoyl)thiophen-2-yl]butyl] dihydrogen phosphate
CID 11711848
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941
2-amino-2-[2-[4-(8-phenyloct-1-en-2-yl)phenyl]ethyl]propane-1,3-diol
CID 89278572

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one (CID 11406662) is 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one is CCC(N)(CO)CCc1c(Cl)cc(C(=O)CCCCc2ccccc2)n1C.
What is the InChIKey of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
The InChIKey is DYEKOWKSFBHUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-3-22(24,16-26)14-13-19-18(23)15-20(25(19)2)21(27)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,15,26H,3,7-8,11-14,16,24H2,1-2H3.
What are the key properties of 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one has a molecular weight of 390.96 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-amino-3-(hydroxymethyl)pentyl]-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 11406662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).