2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid

C15H22N2O2 — CID 54125576

IUPAC2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid
SMILESCCC/N=C(\NCCC)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H22N2O2/c1-3-9-16-15(17-10-4-2)13-7-5-12(6-8-13)11-14(18)19/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNQSLMUCYAIMOQR-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.47
Rot. Bonds7

About 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid

2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid (PubChem CID 54125576) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid
PubChem CID54125576
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid
SMILESCCC/N=C(\NCCC)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H22N2O2/c1-3-9-16-15(17-10-4-2)13-7-5-12(6-8-13)11-14(18)19/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyNQSLMUCYAIMOQR-UHFFFAOYSA-N
XLogP2.47
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N,N'-dipropylbenzenecarboximidamide
CID 13354820
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
4-methoxy-N,N'-dipropyl-5,6,7,8-tetrahydronaphthalene-1-carboximidamide
CID 70457360
2-(propylamino)-2-propyliminoacetic acid
CID 87187042
2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
benzene;molecular hydrogen;2-phenyl-N-propylacetamide
CID 144955399
2-[4-(1-methoxyethenyl)phenyl]acetic acid
CID 91083369
ethane;4-ethyl-N-propylbenzamide
CID 142831348
4-[[2-(4-aminophenyl)acetyl]amino]-N-propylbenzamide
CID 54795720
2-oxo-3-phenyl-N-propylpropanamide
CID 68696691
bicyclo[2.2.0]hexa-1,3,5-triene;2-phenyl-N-propylacetamide
CID 175085430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid (CID 54125576) is 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid is CCC/N=C(\NCCC)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid?
The InChIKey is NQSLMUCYAIMOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-9-16-15(17-10-4-2)13-7-5-12(6-8-13)11-14(18)19/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid?
2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid has a molecular weight of 262.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N,N'-dipropylcarbamimidoyl)phenyl]acetic acid is sourced from PubChem (CID 54125576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).