1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C24H41N5 — CID 111755327

IUPAC1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1ccccc1CN1CCCCCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H41N5/c1-20(2)29-16-12-23(13-17-29)27-24(25-3)26-18-21-10-6-7-11-22(21)19-28-14-8-4-5-9-15-28/h6-7,10-11,20,23H,4-5,8-9,12-19H2,1-3H3,(H2,25,26,27)
InChIKeyUZLHLCJDJUJPTN-UHFFFAOYSA-N
MW399.63 g/mol
LogP3.60
Rot. Bonds6

About 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111755327) has the molecular formula C24H41N5 and a molecular weight of 399.63 g/mol. Its IUPAC name is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111755327
Molecular FormulaC24H41N5
Molecular Weight399.63 g/mol
Exact Mass399.34
IUPAC Name1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1ccccc1CN1CCCCCC1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H41N5/c1-20(2)29-16-12-23(13-17-29)27-24(25-3)26-18-21-10-6-7-11-22(21)19-28-14-8-4-5-9-15-28/h6-7,10-11,20,23H,4-5,8-9,12-19H2,1-3H3,(H2,25,26,27)
InChIKeyUZLHLCJDJUJPTN-UHFFFAOYSA-N
XLogP3.60
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 53.60
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-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111755326
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111994362
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318410
2-[4-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 111990738
1-[(2-cyclobutyloxyphenyl)methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111795682
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111317305
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111992168
2-methyl-1-[(2-phenoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319142
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318699
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318645
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318445

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111755327) is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCc1ccccc1CN1CCCCCC1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is UZLHLCJDJUJPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5/c1-20(2)29-16-12-23(13-17-29)27-24(25-3)26-18-21-10-6-7-11-22(21)19-28-14-8-4-5-9-15-28/h6-7,10-11,20,23H,4-5,8-9,12-19H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 399.63 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111755327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).