1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine

C14H23N5 — CID 123172045

IUPAC1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine
SMILESC/N=C(\N)N/C(=N\C)N(C)CCCc1ccccc1
InChIInChI=1S/C14H23N5/c1-16-13(15)18-14(17-2)19(3)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H3,15,16,17,18)
InChIKeyNEFQPWLZKLIYMR-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.07
Rot. Bonds4

About 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine

1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine (PubChem CID 123172045) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine
PubChem CID123172045
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC Name1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine
SMILESC/N=C(\N)N/C(=N\C)N(C)CCCc1ccccc1
InChIInChI=1S/C14H23N5/c1-16-13(15)18-14(17-2)19(3)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H3,15,16,17,18)
InChIKeyNEFQPWLZKLIYMR-UHFFFAOYSA-N
XLogP1.07
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.07
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

1-methyl-1-(3-phenylpropyl)guanidine;hydrochloride
CID 141469460
2-methyl-1-(3-phenylpropyl)guanidine;hydrochloride
CID 175076305
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
2-amino-N-methyl-N-(3-phenylpropyl)acetamide
CID 43588759
1-methyl-2-(N'-methylcarbamimidoyl)-1-(2-phenylethyl)guanidine
CID 123140096
3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
CID 111158859
N'-hydroxy-2-[methyl(3-phenylpropyl)amino]propanimidamide
CID 76928460
2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 43588760
(2S)-2-amino-N,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 61154408
2-amino-N-methyl-N-(4-phenylbutyl)acetamide
CID 60946836
3-carbamoyl-1-methyl-1-(2-phenylethyl)urea
CID 23220
N-benzyl-2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]acetamide
CID 111158585

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine (CID 123172045) is 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine is C/N=C(\N)N/C(=N\C)N(C)CCCc1ccccc1.
What is the InChIKey of 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine?
The InChIKey is NEFQPWLZKLIYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5/c1-16-13(15)18-14(17-2)19(3)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3,(H3,15,16,17,18).
What are the key properties of 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine?
1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine has a molecular weight of 261.37 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(N'-methylcarbamimidoyl)-1-(3-phenylpropyl)guanidine is sourced from PubChem (CID 123172045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).