ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine

C11H25N5O3 — CID 143552690

IUPACethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine
SMILESCC.NC(N)=NCCCC1NCCNC1=O.O=CO
InChIInChI=1S/C8H17N5O.C2H6.CH2O2/c9-8(10)13-3-1-2-6-7(14)12-5-4-11-6;1-2;2-1-3/h6,11H,1-5H2,(H,12,14)(H4,9,10,13);1-2H3;1H,(H,2,3)
InChIKeyBBORBSVRCZSJPW-UHFFFAOYSA-N
MW275.35 g/mol
LogP-1.14
Rot. Bonds4

About ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine

ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine (PubChem CID 143552690) has the molecular formula C11H25N5O3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine.

Molecular Properties

Compound Nameethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine
PubChem CID143552690
Molecular FormulaC11H25N5O3
Molecular Weight275.35 g/mol
Exact Mass275.20
IUPAC Nameethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine
SMILESCC.NC(N)=NCCCC1NCCNC1=O.O=CO
InChIInChI=1S/C8H17N5O.C2H6.CH2O2/c9-8(10)13-3-1-2-6-7(14)12-5-4-11-6;1-2;2-1-3/h6,11H,1-5H2,(H,12,14)(H4,9,10,13);1-2H3;1H,(H,2,3)
InChIKeyBBORBSVRCZSJPW-UHFFFAOYSA-N
XLogP-1.14
TPSA142.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,9R)-9-[3-(diaminomethylideneamino)propyl]-3,8,11,13-tetraoxo-1,4,7,10-tetrazacyclotridec-2-yl]acetic acid
CID 24786639
2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
CID 144515278
3-(3-sulfanylpropyl)piperazin-2-one
CID 88933467
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-[3-[3,6-dioxo-5-(2-oxopropyl)piperazin-2-yl]propyl]guanidine
CID 10038719
(2S,5S)-5-[3-(diaminomethylideneamino)propyl]-6-oxopiperazine-2-carboxylic acid
CID 24897325
(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-[(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
acetylene;2-[(2S)-2-[3-(diaminomethylideneamino)propyl]-3,7,9-trioxo-1,4-diazonan-6-yl]acetamide
CID 159980430
(3S)-3-[(2S)-2-methylbutyl]piperazin-2-one
CID 55253255
2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine
CID 10580011
ethyl 2-[(2R)-3-oxopiperazin-2-yl]acetate
CID 730145

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine?
The IUPAC name of ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine (CID 143552690) is ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine.
What is the SMILES notation for ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine?
The canonical SMILES for ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine is CC.NC(N)=NCCCC1NCCNC1=O.O=CO.
What is the InChIKey of ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine?
The InChIKey is BBORBSVRCZSJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O.C2H6.CH2O2/c9-8(10)13-3-1-2-6-7(14)12-5-4-11-6;1-2;2-1-3/h6,11H,1-5H2,(H,12,14)(H4,9,10,13);1-2H3;1H,(H,2,3).
What are the key properties of ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine?
ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine has a molecular weight of 275.35 g/mol, XLogP of -1.14, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;2-[3-(3-oxopiperazin-2-yl)propyl]guanidine is sourced from PubChem (CID 143552690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).