2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid

C17H23N5O3 — CID 20622569

IUPAC2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)NCC23CCN(CC(=O)O)CC3)c(C)c1
InChIInChI=1S/C17H23N5O3/c1-11-8-12(15(18)19)2-3-13(11)22-16(25)20-10-17(22)4-6-21(7-5-17)9-14(23)24/h2-3,8H,4-7,9-10H2,1H3,(H3,18,19)(H,20,25)(H,23,24)
InChIKeyRSCQHQSTJDMQTC-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.73
Rot. Bonds4

About 2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid

2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid (PubChem CID 20622569) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid
PubChem CID20622569
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(N2C(=O)NCC23CCN(CC(=O)O)CC3)c(C)c1
InChIInChI=1S/C17H23N5O3/c1-11-8-12(15(18)19)2-3-13(11)22-16(25)20-10-17(22)4-6-21(7-5-17)9-14(23)24/h2-3,8H,4-7,9-10H2,1H3,(H3,18,19)(H,20,25)(H,23,24)
InChIKeyRSCQHQSTJDMQTC-UHFFFAOYSA-N
XLogP0.73
TPSA122.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.73
H-Bond Donors ≤ 54
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-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid?
The IUPAC name of 2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid (CID 20622569) is 2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid?
The canonical SMILES for 2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid is [H]/N=C(\N)c1ccc(N2C(=O)NCC23CCN(CC(=O)O)CC3)c(C)c1.
What is the InChIKey of 2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid?
The InChIKey is RSCQHQSTJDMQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11-8-12(15(18)19)2-3-13(11)22-16(25)20-10-17(22)4-6-21(7-5-17)9-14(23)24/h2-3,8H,4-7,9-10H2,1H3,(H3,18,19)(H,20,25)(H,23,24).
What are the key properties of 2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid?
2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 0.73, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-carbamimidoyl-2-methylphenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]acetic acid is sourced from PubChem (CID 20622569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).