1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine

C17H28N4 — CID 111960991

IUPAC1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCC(Nc1ccccc1)C(C)C)NC1CC1C
InChIInChI=1S/C17H28N4/c1-12(2)16(20-14-8-6-5-7-9-14)11-19-17(18-4)21-15-10-13(15)3/h5-9,12-13,15-16,20H,10-11H2,1-4H3,(H2,18,19,21)
InChIKeyDXCCDQMDBIARRH-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.70
Rot. Bonds6

About 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine

1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine (PubChem CID 111960991) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
PubChem CID111960991
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
SMILESC/N=C(\NCC(Nc1ccccc1)C(C)C)NC1CC1C
InChIInChI=1S/C17H28N4/c1-12(2)16(20-14-8-6-5-7-9-14)11-19-17(18-4)21-15-10-13(15)3/h5-9,12-13,15-16,20H,10-11H2,1-4H3,(H2,18,19,21)
InChIKeyDXCCDQMDBIARRH-UHFFFAOYSA-N
XLogP2.70
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.70
H-Bond Donors ≤ 53
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-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226682
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111343583
1-(3-anilinopropyl)-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963344
1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475000
2-methyl-1-(2-methylcyclopropyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111963238
1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971022
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111963481
1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109432186
1-(2-anilino-3-methylbutyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353426
2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373074
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111719476
1-(2-anilino-3-methylbutyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536051

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine (CID 111960991) is 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine is C/N=C(\NCC(Nc1ccccc1)C(C)C)NC1CC1C.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine?
The InChIKey is DXCCDQMDBIARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-12(2)16(20-14-8-6-5-7-9-14)11-19-17(18-4)21-15-10-13(15)3/h5-9,12-13,15-16,20H,10-11H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine?
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine is sourced from PubChem (CID 111960991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).