2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine

C18H30N4 — CID 111858324

IUPAC2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
SMILESCC(C)CCN1CCC(C/N=C(\N)Nc2ccccc2)CC1
InChIInChI=1S/C18H30N4/c1-15(2)8-11-22-12-9-16(10-13-22)14-20-18(19)21-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H3,19,20,21)
InChIKeyKMVYQSVODZBDCK-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.17
Rot. Bonds6

About 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine

2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine (PubChem CID 111858324) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
PubChem CID111858324
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
SMILESCC(C)CCN1CCC(C/N=C(\N)Nc2ccccc2)CC1
InChIInChI=1S/C18H30N4/c1-15(2)8-11-22-12-9-16(10-13-22)14-20-18(19)21-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H3,19,20,21)
InChIKeyKMVYQSVODZBDCK-UHFFFAOYSA-N
XLogP3.17
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
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

2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111859922
2-(cyclopropylmethyl)-1-phenylguanidine
CID 62364047
1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077526
2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111086892
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 119147719
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine
CID 111859859
1,1-diethyl-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111859870
2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]-1-phenylguanidine
CID 119147141
1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111599573
4-benzyl-1-(3-methylbutyl)piperidine
CID 59512021

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine?
The IUPAC name of 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine (CID 111858324) is 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine?
The canonical SMILES for 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine is CC(C)CCN1CCC(C/N=C(\N)Nc2ccccc2)CC1.
What is the InChIKey of 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine?
The InChIKey is KMVYQSVODZBDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-15(2)8-11-22-12-9-16(10-13-22)14-20-18(19)21-17-6-4-3-5-7-17/h3-7,15-16H,8-14H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine?
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine has a molecular weight of 302.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine is sourced from PubChem (CID 111858324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).