2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine

C11H19N5O3 — CID 10038719

IUPAC2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
SMILESCC(=O)CC1NC(=O)C(CCCN=C(N)N)NC1=O
InChIInChI=1S/C11H19N5O3/c1-6(17)5-8-10(19)15-7(9(18)16-8)3-2-4-14-11(12)13/h7-8H,2-5H2,1H3,(H,15,19)(H,16,18)(H4,12,13,14)
InChIKeyXRHXBHJQCPXMEJ-UHFFFAOYSA-N
MW269.31 g/mol
LogP-2.00
Rot. Bonds6

About 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine

2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine (PubChem CID 10038719) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
PubChem CID10038719
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
SMILESCC(=O)CC1NC(=O)C(CCCN=C(N)N)NC1=O
InChIInChI=1S/C11H19N5O3/c1-6(17)5-8-10(19)15-7(9(18)16-8)3-2-4-14-11(12)13/h7-8H,2-5H2,1H3,(H,15,19)(H,16,18)(H4,12,13,14)
InChIKeyXRHXBHJQCPXMEJ-UHFFFAOYSA-N
XLogP-2.00
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 5-2.00
H-Bond Donors ≤ 54
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'}

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Related Compounds

2-[(2S,8S,11R,14R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-11,14-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetamide
CID 10392324
2-[(2S,5S,8S)-5-(4-aminobutyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]acetic acid
CID 11178569
2-[(2S,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
CID 24897325
3-[(2S,5R,8R,11S,14S,17S,20S)-17-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-5,8-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11693461
(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
CID 71767680
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
28-amino-19-(4-aminobutyl)-10-[3-(1-aminoethylideneamino)propyl]-16-[3-(diaminomethylideneamino)propyl]-13-(1-hydroxyethyl)-6,9,12,15,18,21,24,27-octaoxo-22-(2-oxopropyl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
CID 155415642
2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 71765789
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
2-[(5S,8R,14R)-5,8-bis[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13,16,19,20-octazabicyclo[16.2.1]henicosa-18(21),19-dien-14-yl]acetic acid
CID 25136802
(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
CID 50907044

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine (CID 10038719) is 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine is CC(=O)CC1NC(=O)C(CCCN=C(N)N)NC1=O.
What is the InChIKey of 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine?
The InChIKey is XRHXBHJQCPXMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-6(17)5-8-10(19)15-7(9(18)16-8)3-2-4-14-11(12)13/h7-8H,2-5H2,1H3,(H,15,19)(H,16,18)(H4,12,13,14).
What are the key properties of 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine?
2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine has a molecular weight of 269.31 g/mol, XLogP of -2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 10038719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).