1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine

C19H29BrN4 — CID 111572463

IUPAC1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)CC1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H29BrN4/c1-21-18(22-13-15-6-10-24(2)11-7-15)23-14-19(8-9-19)16-4-3-5-17(20)12-16/h3-5,12,15H,6-11,13-14H2,1-2H3,(H2,21,22,23)
InChIKeyNZYYRVJPBBFSNS-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.99
Rot. Bonds5

About 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine

1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine (PubChem CID 111572463) has the molecular formula C19H29BrN4 and a molecular weight of 393.37 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
PubChem CID111572463
Molecular FormulaC19H29BrN4
Molecular Weight393.37 g/mol
Exact Mass392.16
IUPAC Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(C)CC1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H29BrN4/c1-21-18(22-13-15-6-10-24(2)11-7-15)23-14-19(8-9-19)16-4-3-5-17(20)12-16/h3-5,12,15H,6-11,13-14H2,1-2H3,(H2,21,22,23)
InChIKeyNZYYRVJPBBFSNS-UHFFFAOYSA-N
XLogP2.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.99
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-methyl-1-[(1-methylpiperidin-4-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856173
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111572799
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111857255
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111830397
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111572540
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111581003
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111572747
N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111572573
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111639998
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472605

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine (CID 111572463) is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCC1CCN(C)CC1)NCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
The InChIKey is NZYYRVJPBBFSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4/c1-21-18(22-13-15-6-10-24(2)11-7-15)23-14-19(8-9-19)16-4-3-5-17(20)12-16/h3-5,12,15H,6-11,13-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine?
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine has a molecular weight of 393.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111572463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).