2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid

C18H24N4O3 — CID 20686978

IUPAC2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(CC(=O)O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C18H24N4O3/c1-12-8-13(17(19)20)2-3-14(12)22-11-18(9-15(22)23)4-6-21(7-5-18)10-16(24)25/h2-3,8H,4-7,9-11H2,1H3,(H3,19,20)(H,24,25)
InChIKeyFPNQPYKZNRWNRM-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.18
Rot. Bonds4

About 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid

2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid (PubChem CID 20686978) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
PubChem CID20686978
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2CC3(CCN(CC(=O)O)CC3)CC2=O)c(C)c1
InChIInChI=1S/C18H24N4O3/c1-12-8-13(17(19)20)2-3-14(12)22-11-18(9-15(22)23)4-6-21(7-5-18)10-16(24)25/h2-3,8H,4-7,9-11H2,1H3,(H3,19,20)(H,24,25)
InChIKeyFPNQPYKZNRWNRM-UHFFFAOYSA-N
XLogP1.18
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid?
The IUPAC name of 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid (CID 20686978) is 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid?
The canonical SMILES for 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid is [H]/N=C(\N)c1ccc(N2CC3(CCN(CC(=O)O)CC3)CC2=O)c(C)c1.
What is the InChIKey of 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid?
The InChIKey is FPNQPYKZNRWNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-8-13(17(19)20)2-3-14(12)22-11-18(9-15(22)23)4-6-21(7-5-18)10-16(24)25/h2-3,8H,4-7,9-11H2,1H3,(H3,19,20)(H,24,25).
What are the key properties of 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid?
2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid has a molecular weight of 344.42 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-carbamimidoyl-2-methylphenyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetic acid is sourced from PubChem (CID 20686978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).