1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine

C18H27BrN4O — CID 119155451

IUPAC1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCCC1O)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C18H27BrN4O/c1-20-18(21-11-13-5-4-8-17(13)24)22-14-9-10-23(12-14)16-7-3-2-6-15(16)19/h2-3,6-7,13-14,17,24H,4-5,8-12H2,1H3,(H2,20,21,22)
InChIKeyVXRMPHFGINCOPQ-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.35
Rot. Bonds4

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine (PubChem CID 119155451) has the molecular formula C18H27BrN4O and a molecular weight of 395.35 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
PubChem CID119155451
Molecular FormulaC18H27BrN4O
Molecular Weight395.35 g/mol
Exact Mass394.14
IUPAC Name1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCCC1O)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C18H27BrN4O/c1-20-18(21-11-13-5-4-8-17(13)24)22-14-9-10-23(12-14)16-7-3-2-6-15(16)19/h2-3,6-7,13-14,17,24H,4-5,8-12H2,1H3,(H2,20,21,22)
InChIKeyVXRMPHFGINCOPQ-UHFFFAOYSA-N
XLogP2.35
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922528
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111922525
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111922697
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119150786
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111922581
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111922527
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111922649
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111922237
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111922227
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111922459
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111922711

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine (CID 119155451) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine is C/N=C(\NCC1CCCC1O)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine?
The InChIKey is VXRMPHFGINCOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O/c1-20-18(21-11-13-5-4-8-17(13)24)22-14-9-10-23(12-14)16-7-3-2-6-15(16)19/h2-3,6-7,13-14,17,24H,4-5,8-12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine?
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine has a molecular weight of 395.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 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-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine is sourced from PubChem (CID 119155451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).