[4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate

C11H15N3O2 — CID 68910088

IUPAC[4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(N/C(N)=N/C)cc1
InChIInChI=1S/C11H15N3O2/c1-3-10(15)16-9-6-4-8(5-7-9)14-11(12)13-2/h4-7H,3H2,1-2H3,(H3,12,13,14)
InChIKeySNBOLJLJRQQSDP-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.36
Rot. Bonds3

About [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate

[4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate (PubChem CID 68910088) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate.

Molecular Properties

Compound Name[4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate
PubChem CID68910088
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name[4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(N/C(N)=N/C)cc1
InChIInChI=1S/C11H15N3O2/c1-3-10(15)16-9-6-4-8(5-7-9)14-11(12)13-2/h4-7H,3H2,1-2H3,(H3,12,13,14)
InChIKeySNBOLJLJRQQSDP-UHFFFAOYSA-N
XLogP1.36
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydrazinylphenyl) propanoate
CID 57133052
[4-(methylamino)phenyl] propanoate
CID 129013765
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
bis(4-acetamidophenyl) propanedioate
CID 58435595
acetamide;phenyl propanoate
CID 175120271
[4-(aminomethyl)phenyl] propanoate
CID 23063742
3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
CID 68909409
1-(4-chlorophenyl)-2-methylguanidine
CID 20543496
phenyl propanoate
CID 161258381
(4-methanehydrazonoylphenyl) propanoate
CID 168530335
(4-propanoylphenyl) propanoate
CID 19170728
[(4-methoxyphenyl)carbamoylamino] propanoate
CID 57108481

Frequently Asked Questions

What is the IUPAC name of [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate?
The IUPAC name of [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate (CID 68910088) is [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate.
What is the SMILES notation for [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate?
The canonical SMILES for [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate is CCC(=O)Oc1ccc(N/C(N)=N/C)cc1.
What is the InChIKey of [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate?
The InChIKey is SNBOLJLJRQQSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-3-10(15)16-9-6-4-8(5-7-9)14-11(12)13-2/h4-7H,3H2,1-2H3,(H3,12,13,14).
What are the key properties of [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate?
[4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate has a molecular weight of 221.26 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(N'-methylcarbamimidoyl)amino]phenyl] propanoate is sourced from PubChem (CID 68910088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).