1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine

C20H21BrN4 — CID 111572751

IUPAC1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C20H21BrN4/c1-23-19(24-13-16-7-5-15(12-22)6-8-16)25-14-20(9-10-20)17-3-2-4-18(21)11-17/h2-8,11H,9-10,13-14H2,1H3,(H2,23,24,25)
InChIKeyDARWGKMBYUBQLN-UHFFFAOYSA-N
MW397.32 g/mol
LogP3.72
Rot. Bonds5

About 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine

1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine (PubChem CID 111572751) has the molecular formula C20H21BrN4 and a molecular weight of 397.32 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
PubChem CID111572751
Molecular FormulaC20H21BrN4
Molecular Weight397.32 g/mol
Exact Mass396.09
IUPAC Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C20H21BrN4/c1-23-19(24-13-16-7-5-15(12-22)6-8-16)25-14-20(9-10-20)17-3-2-4-18(21)11-17/h2-8,11H,9-10,13-14H2,1H3,(H2,23,24,25)
InChIKeyDARWGKMBYUBQLN-UHFFFAOYSA-N
XLogP3.72
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 53.72
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

1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine
CID 111572503
methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111572684
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111572540
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119140465
2-[3-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985882
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109403715
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914
N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111572573
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472605
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111572799
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111572463

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine (CID 111572751) is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(C#N)cc1)NCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine?
The InChIKey is DARWGKMBYUBQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4/c1-23-19(24-13-16-7-5-15(12-22)6-8-16)25-14-20(9-10-20)17-3-2-4-18(21)11-17/h2-8,11H,9-10,13-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine?
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine has a molecular weight of 397.32 g/mol, XLogP of 3.72, 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]-3-[(4-cyanophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111572751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).