1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine

C18H20BrClN4 — CID 111572503

IUPAC1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)nc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrClN4/c1-21-17(23-11-13-5-6-16(20)22-10-13)24-12-18(7-8-18)14-3-2-4-15(19)9-14/h2-6,9-10H,7-8,11-12H2,1H3,(H2,21,23,24)
InChIKeyMYXDOIHWTXCKSJ-UHFFFAOYSA-N
MW407.74 g/mol
LogP3.89
Rot. Bonds5

About 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine

1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine (PubChem CID 111572503) has the molecular formula C18H20BrClN4 and a molecular weight of 407.74 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine
PubChem CID111572503
Molecular FormulaC18H20BrClN4
Molecular Weight407.74 g/mol
Exact Mass406.06
IUPAC Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)nc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrClN4/c1-21-17(23-11-13-5-6-16(20)22-10-13)24-12-18(7-8-18)14-3-2-4-15(19)9-14/h2-6,9-10H,7-8,11-12H2,1H3,(H2,21,23,24)
InChIKeyMYXDOIHWTXCKSJ-UHFFFAOYSA-N
XLogP3.89
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111572540
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
CID 111572751
methyl N-[4-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111572684
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111639937
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylguanidine
CID 119140465
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111638563
2-[3-[[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111985882
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111640487
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109403715
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111638172
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine (CID 111572503) is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(Cl)nc1)NCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine?
The InChIKey is MYXDOIHWTXCKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN4/c1-21-17(23-11-13-5-6-16(20)22-10-13)24-12-18(7-8-18)14-3-2-4-15(19)9-14/h2-6,9-10H,7-8,11-12H2,1H3,(H2,21,23,24).
What are the key properties of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine?
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine has a molecular weight of 407.74 g/mol, XLogP of 3.89, 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-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111572503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).