1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

C21H35N5O2 — CID 111821084

IUPAC1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(N3CCCCC3)CCN(C)CC2)cc1OC
InChIInChI=1S/C21H35N5O2/c1-25-13-9-21(10-14-25,26-11-5-4-6-12-26)16-23-20(22)24-17-7-8-18(27-2)19(15-17)28-3/h7-8,15H,4-6,9-14,16H2,1-3H3,(H3,22,23,24)
InChIKeyWPLKKAZGNJRFJN-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.38
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (PubChem CID 111821084) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
PubChem CID111821084
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CC2(N3CCCCC3)CCN(C)CC2)cc1OC
InChIInChI=1S/C21H35N5O2/c1-25-13-9-21(10-14-25,26-11-5-4-6-12-26)16-23-20(22)24-17-7-8-18(27-2)19(15-17)28-3/h7-8,15H,4-6,9-14,16H2,1-3H3,(H3,22,23,24)
InChIKeyWPLKKAZGNJRFJN-UHFFFAOYSA-N
XLogP2.38
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,5-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111821109
1-(3,4-dimethoxyphenyl)-2-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111078463
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
1-(3,4-dimethoxyphenyl)-2-(3-piperidin-1-ylbutyl)guanidine
CID 110032364
1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091659
1-(3,4-dimethoxyphenyl)-2-[(3-hydroxythiolan-3-yl)methyl]guanidine;hydroiodide
CID 111601195
1-(4-methylphenyl)-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111804037
1-(3,4-dimethoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055123
1-(3,4-dimethylphenyl)-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111067617
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497423

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (CID 111821084) is 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is COc1ccc(N/C(N)=N/CC2(N3CCCCC3)CCN(C)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The InChIKey is WPLKKAZGNJRFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-25-13-9-21(10-14-25,26-11-5-4-6-12-26)16-23-20(22)24-17-7-8-18(27-2)19(15-17)28-3/h7-8,15H,4-6,9-14,16H2,1-3H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine has a molecular weight of 389.54 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111821084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).