1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine

C23H31N5 — CID 111719763

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C23H31N5/c1-18(28(3)17-19-9-5-4-6-10-19)13-14-25-23(24-2)26-16-21-15-20-11-7-8-12-22(20)27-21/h4-12,15,18,27H,13-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyBHINXHNOLDXZQB-UHFFFAOYSA-N
MW377.54 g/mol
LogP3.74
Rot. Bonds8

About 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine

1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine (PubChem CID 111719763) has the molecular formula C23H31N5 and a molecular weight of 377.54 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
PubChem CID111719763
Molecular FormulaC23H31N5
Molecular Weight377.54 g/mol
Exact Mass377.26
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cc2ccccc2[nH]1
InChIInChI=1S/C23H31N5/c1-18(28(3)17-19-9-5-4-6-10-19)13-14-25-23(24-2)26-16-21-15-20-11-7-8-12-22(20)27-21/h4-12,15,18,27H,13-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyBHINXHNOLDXZQB-UHFFFAOYSA-N
XLogP3.74
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 53.74
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-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111718990
1-(1H-indol-2-ylmethyl)-2-methyl-3-pentylguanidine
CID 111130538
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111719082
1-[3-[benzyl(methyl)amino]butyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 111719214
4-[[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111719828
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[benzyl(methyl)amino]butyl]-2-methylguanidine
CID 111719378
1-[3-[benzyl(methyl)amino]butyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111719728
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111718962
N-[2-[[N-[3-[benzyl(methyl)amino]butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111718938

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine (CID 111719763) is 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine is C/N=C(\NCCC(C)N(C)Cc1ccccc1)NCc1cc2ccccc2[nH]1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
The InChIKey is BHINXHNOLDXZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5/c1-18(28(3)17-19-9-5-4-6-10-19)13-14-25-23(24-2)26-16-21-15-20-11-7-8-12-22(20)27-21/h4-12,15,18,27H,13-14,16-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine?
1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine has a molecular weight of 377.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-3-(1H-indol-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111719763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).