5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane

C20H30N4O3 — CID 162196373

IUPAC5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane
SMILESC.[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCCCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3.CH4/c20-18(21)15-6-4-14(5-7-15)16-13-19(26-22-16)8-11-23(12-9-19)10-2-1-3-17(24)25;/h4-7H,1-3,8-13H2,(H3,20,21)(H,24,25);1H4
InChIKeyZQZKTEYVQJFQAA-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.82
Rot. Bonds7

About 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane

5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane (PubChem CID 162196373) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane.

Molecular Properties

Compound Name5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane
PubChem CID162196373
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane
SMILESC.[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCCCC(=O)O)CC3)C2)cc1
InChIInChI=1S/C19H26N4O3.CH4/c20-18(21)15-6-4-14(5-7-15)16-13-19(26-22-16)8-11-23(12-9-19)10-2-1-3-17(24)25;/h4-7H,1-3,8-13H2,(H3,20,21)(H,24,25);1H4
InChIKeyZQZKTEYVQJFQAA-UHFFFAOYSA-N
XLogP2.82
TPSA112.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

ethyl 4-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butanoate;hydrochloride
CID 23435744
ethyl 3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propanoate
CID 22975764
3-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54239693
3-[4-[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]propanoic acid
CID 19419809
3-[4-[6-(4-carbamimidoylphenyl)pyridazin-3-yl]piperazin-1-yl]propanoic acid
CID 19419765
2-[3-(4-carbamimidoylphenyl)-8-azaspiro[4.5]dec-2-en-8-yl]acetic acid
CID 22975608
4-[[5-(4-carbamimidoylphenyl)pyrimidine-2-carbonyl]amino]butanoic acid
CID 19419665
ethyl 4-[3-(4-carbamimidoylphenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]butanoate
CID 23435669
2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 18407612
3-[3-[[4-(4-carbamimidoylphenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]propanoic acid
CID 19433667
3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469
3-[4-[[3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]-4-hydroxypiperidin-1-yl]propanoic acid
CID 70118799

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane?
The IUPAC name of 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane (CID 162196373) is 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane.
What is the SMILES notation for 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane?
The canonical SMILES for 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane is C.[H]/N=C(\N)c1ccc(C2=NOC3(CCN(CCCCC(=O)O)CC3)C2)cc1.
What is the InChIKey of 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane?
The InChIKey is ZQZKTEYVQJFQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.CH4/c20-18(21)15-6-4-14(5-7-15)16-13-19(26-22-16)8-11-23(12-9-19)10-2-1-3-17(24)25;/h4-7H,1-3,8-13H2,(H3,20,21)(H,24,25);1H4.
What are the key properties of 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane?
5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane has a molecular weight of 374.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]pentanoic acid;methane is sourced from PubChem (CID 162196373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).