(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one

C14H21N3O — CID 143973046

IUPAC(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one
SMILESNCCCC[C@@H]1N[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C14H21N3O/c15-9-5-4-8-12-14(18)17-13(16-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10,15H2,(H,17,18)/t12-,13+/m0/s1
InChIKeyXTYNRDXBUZNVQO-QWHCGFSZSA-N
MW247.34 g/mol
LogP0.77
Rot. Bonds6

About (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one

(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one (PubChem CID 143973046) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one.

Molecular Properties

Compound Name(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one
PubChem CID143973046
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one
SMILESNCCCC[C@@H]1N[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C14H21N3O/c15-9-5-4-8-12-14(18)17-13(16-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10,15H2,(H,17,18)/t12-,13+/m0/s1
InChIKeyXTYNRDXBUZNVQO-QWHCGFSZSA-N
XLogP0.77
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S,9S,12S,15S)-3-(4-aminobutyl)-12-benzyl-6,9,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25019306
(3S,6S,9S,12S,15S,18S)-3,6,12-tris(4-aminobutyl)-9-benzyl-15,18-bis(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 656996
3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-8,11,17,26,29-pentakis(4-aminobutyl)-20-benzyl-5,14,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide
CID 23652653
3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-5,8,14,17,29-pentakis(4-aminobutyl)-20-benzyl-11,23,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanamide
CID 23652500
(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
2-[(2S,5S,8S,11R,14S)-14-(4-aminobutyl)-11-benzyl-5-(hydroxymethyl)-8-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 162649332
(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6-benzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 162667573
3-[(2R,5R,14S,17S,20S,29R)-17-(4-aminobutyl)-5,14,20,29-tetrabenzyl-3,6,9,12,15,18,21,24,27,30-decaoxo-1,4,7,10,13,16,19,22,25,28-decazacyclotriacont-2-yl]propanoic acid
CID 172877913
(4S,7R,12Z)-4-(4-aminobutyl)-7-benzyl-1-oxa-3,6,9-triazacyclotetradec-12-ene-2,5,8-trione
CID 140510844
(3R,6R,9R,12R,15S,21R,24R,27R,30R,33S)-6,24-bis(4-aminobutyl)-12,30-dibenzyl-3,9,21,27-tetrakis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;dihydrochloride
CID 71575239
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(4-aminobutyl)-3,21-dibenzyl-9,27-bis(2-methylpropyl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone;tetrahydrobromide
CID 53483093
(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-6,12,24,30-tetrakis(3-aminopropyl)-3,21-dibenzyl-9,27-didecyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 71454654

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one?
The IUPAC name of (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one (CID 143973046) is (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one.
What is the SMILES notation for (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one?
The canonical SMILES for (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one is NCCCC[C@@H]1N[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one?
The InChIKey is XTYNRDXBUZNVQO-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21N3O/c15-9-5-4-8-12-14(18)17-13(16-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,16H,4-5,8-10,15H2,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one?
(2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one has a molecular weight of 247.34 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(4-aminobutyl)-2-benzylimidazolidin-4-one is sourced from PubChem (CID 143973046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).