1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine

C18H29BrN4O — CID 111922459

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine
SMILESC/N=C(\NCCCCCOC)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C18H29BrN4O/c1-20-18(21-11-6-3-7-13-24-2)22-15-10-12-23(14-15)17-9-5-4-8-16(17)19/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H2,20,21,22)
InChIKeyLYKIQACXCBJKIP-UHFFFAOYSA-N
MW397.36 g/mol
LogP3.01
Rot. Bonds8

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine (PubChem CID 111922459) has the molecular formula C18H29BrN4O and a molecular weight of 397.36 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine
PubChem CID111922459
Molecular FormulaC18H29BrN4O
Molecular Weight397.36 g/mol
Exact Mass396.15
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine
SMILESC/N=C(\NCCCCCOC)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C18H29BrN4O/c1-20-18(21-11-6-3-7-13-24-2)22-15-10-12-23(14-15)17-9-5-4-8-16(17)19/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H2,20,21,22)
InChIKeyLYKIQACXCBJKIP-UHFFFAOYSA-N
XLogP3.01
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-bromophenyl)pyrrolidin-3-yl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111922711
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111922237
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111922426
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111922206
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 96523423
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111922521
N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922212
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111922525
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1,2,4-triazol-1-yl)ethyl]guanidine;hydroiodide
CID 119150781

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine (CID 111922459) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine is C/N=C(\NCCCCCOC)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine?
The InChIKey is LYKIQACXCBJKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O/c1-20-18(21-11-6-3-7-13-24-2)22-15-10-12-23(14-15)17-9-5-4-8-16(17)19/h4-5,8-9,15H,3,6-7,10-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine has a molecular weight of 397.36 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine is sourced from PubChem (CID 111922459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).