2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine

C15H19N5O3 — CID 162865924

IUPAC2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)C(=Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C15H19N5O3/c16-15(17)18-7-1-2-11-13(22)20-12(14(23)19-11)8-9-3-5-10(21)6-4-9/h3-6,8,11,21H,1-2,7H2,(H,19,23)(H,20,22)(H4,16,17,18)/t11-/m0/s1
InChIKeyAIMUJHSVDYNKJR-NSHDSACASA-N
MW317.35 g/mol
LogP-0.60
Rot. Bonds5

About 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine

2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine (PubChem CID 162865924) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
PubChem CID162865924
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)C(=Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C15H19N5O3/c16-15(17)18-7-1-2-11-13(22)20-12(14(23)19-11)8-9-3-5-10(21)6-4-9/h3-6,8,11,21H,1-2,7H2,(H,19,23)(H,20,22)(H4,16,17,18)/t11-/m0/s1
InChIKeyAIMUJHSVDYNKJR-NSHDSACASA-N
XLogP-0.60
TPSA142.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-[[(1S)-1-carboxy-3-[5-[(Z)-[(5S)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 166451484
2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid
CID 67866803
(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione
CID 171355020
2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
CID 102412277
3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
CID 10874810
2-[3-[(2S,5S,8S,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10078747
(5E)-5-[(4-hydroxyphenyl)methylidene]imidazolidine-2,4-dione
CID 727382
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
5-[3-(4-hydroxyphenyl)propyl]imidazolidine-2,4-dione
CID 140970561
3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide
CID 11528214
3-[(4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methylamino]piperazine-2,5-dione
CID 67614037
2-[3-[(2R,5S,8R,11R)-11-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 10897898

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine (CID 162865924) is 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)C(=Cc2ccc(O)cc2)NC1=O.
What is the InChIKey of 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine?
The InChIKey is AIMUJHSVDYNKJR-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N5O3/c16-15(17)18-7-1-2-11-13(22)20-12(14(23)19-11)8-9-3-5-10(21)6-4-9/h3-6,8,11,21H,1-2,7H2,(H,19,23)(H,20,22)(H4,16,17,18)/t11-/m0/s1.
What are the key properties of 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine?
2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine has a molecular weight of 317.35 g/mol, XLogP of -0.60, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-5-[(4-hydroxyphenyl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 162865924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).