1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

C24H41N7 — CID 71215855

IUPAC1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CNC(N=C(N)Nc1cccc(C)c1)=NCNC1CCCCCC1
InChIInChI=1S/C24H41N7/c1-3-31-15-9-14-22(31)17-26-24(28-18-27-20-11-6-4-5-7-12-20)30-23(25)29-21-13-8-10-19(2)16-21/h8,10,13,16,20,22,27H,3-7,9,11-12,14-15,17-18H2,1-2H3,(H4,25,26,28,29,30)
InChIKeyXOGFTNHJRUUEMJ-UHFFFAOYSA-N
MW427.64 g/mol
LogP3.42
Rot. Bonds7

About 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine

1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (PubChem CID 71215855) has the molecular formula C24H41N7 and a molecular weight of 427.64 g/mol. Its IUPAC name is 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
PubChem CID71215855
Molecular FormulaC24H41N7
Molecular Weight427.64 g/mol
Exact Mass427.34
IUPAC Name1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
SMILESCCN1CCCC1CNC(N=C(N)Nc1cccc(C)c1)=NCNC1CCCCCC1
InChIInChI=1S/C24H41N7/c1-3-31-15-9-14-22(31)17-26-24(28-18-27-20-11-6-4-5-7-12-20)30-23(25)29-21-13-8-10-19(2)16-21/h8,10,13,16,20,22,27H,3-7,9,11-12,14-15,17-18H2,1-2H3,(H4,25,26,28,29,30)
InChIKeyXOGFTNHJRUUEMJ-UHFFFAOYSA-N
XLogP3.42
TPSA90.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methylphenyl)thiourea
CID 2408802
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
1-(3,5-dimethylphenyl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 111803508
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111044154
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-N'-[(3-methylphenyl)methyl]oxamide
CID 125144966
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111044153
N-[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111046784
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111261137
N-[3-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111077121
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The IUPAC name of 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine (CID 71215855) is 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is CCN1CCCC1CNC(N=C(N)Nc1cccc(C)c1)=NCNC1CCCCCC1.
What is the InChIKey of 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
The InChIKey is XOGFTNHJRUUEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N7/c1-3-31-15-9-14-22(31)17-26-24(28-18-27-20-11-6-4-5-7-12-20)30-23(25)29-21-13-8-10-19(2)16-21/h8,10,13,16,20,22,27H,3-7,9,11-12,14-15,17-18H2,1-2H3,(H4,25,26,28,29,30).
What are the key properties of 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine?
1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine has a molecular weight of 427.64 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(3-methylanilino)methylidene]-2-[(cycloheptylamino)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine is sourced from PubChem (CID 71215855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).