1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C22H39N5 — CID 111838030

IUPAC1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H39N5/c1-18(2)27-15-12-21(13-16-27)25-22(23-4)24-14-11-19(3)26(5)17-20-9-7-6-8-10-20/h6-10,18-19,21H,11-17H2,1-5H3,(H2,23,24,25)
InChIKeyZEEUXCTXMUVCBU-UHFFFAOYSA-N
MW373.59 g/mol
LogP2.93
Rot. Bonds8

About 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111838030) has the molecular formula C22H39N5 and a molecular weight of 373.59 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111838030
Molecular FormulaC22H39N5
Molecular Weight373.59 g/mol
Exact Mass373.32
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCCC(C)N(C)Cc1ccccc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C22H39N5/c1-18(2)27-15-12-21(13-16-27)25-22(23-4)24-14-11-19(3)26(5)17-20-9-7-6-8-10-20/h6-10,18-19,21H,11-17H2,1-5H3,(H2,23,24,25)
InChIKeyZEEUXCTXMUVCBU-UHFFFAOYSA-N
XLogP2.93
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.59
LogP ≤ 52.93
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'}

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Related Compounds

1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111719476
1-[2-[benzyl(methyl)amino]propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 111779446
1-[3-(4-benzylpiperazin-1-yl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316311
1-[3-[benzyl(methyl)amino]butyl]-2,3-dimethylguanidine;hydroiodide
CID 86778179
1-[3-[benzyl(methyl)amino]butyl]-3-butan-2-yl-2-methylguanidine;hydroiodide
CID 111545474
1-[3-[benzyl(methyl)amino]butyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111718979
1-(3-anilinopropyl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318808
1-[3-[benzyl(methyl)amino]butyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111719613
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111317815
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111719775
N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111316939
1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111719230

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111838030) is 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCCC(C)N(C)Cc1ccccc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is ZEEUXCTXMUVCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5/c1-18(2)27-15-12-21(13-16-27)25-22(23-4)24-14-11-19(3)26(5)17-20-9-7-6-8-10-20/h6-10,18-19,21H,11-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 373.59 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111838030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).