N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C20H31BrIN5O — CID 111927009

IUPACN-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H30BrN5O.HI/c1-2-22-20(24-11-10-23-19(27)16-3-4-16)25-13-15-9-12-26(14-15)18-7-5-17(21)6-8-18;/h5-8,15-16H,2-4,9-14H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyYXBVGOQXGZHTOX-UHFFFAOYSA-N
MW564.31 g/mol
LogP2.97
Rot. Bonds8

About N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111927009) has the molecular formula C20H31BrIN5O and a molecular weight of 564.31 g/mol. Its IUPAC name is N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111927009
Molecular FormulaC20H31BrIN5O
Molecular Weight564.31 g/mol
Exact Mass563.08
IUPAC NameN-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NCCNC(=O)C1CC1.I
InChIInChI=1S/C20H30BrN5O.HI/c1-2-22-20(24-11-10-23-19(27)16-3-4-16)25-13-15-9-12-26(14-15)18-7-5-17(21)6-8-18;/h5-8,15-16H,2-4,9-14H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyYXBVGOQXGZHTOX-UHFFFAOYSA-N
XLogP2.97
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.31
LogP ≤ 52.97
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927071
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110926516
N-[2-[[N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927072
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,3-diethylguanidine
CID 110926517
N-[2-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927575
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989532
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111223683
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110992842
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111140512
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-butylguanidine
CID 111076708
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111076705
N,N-diethyl-3-[[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941936

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111927009) is N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\CC1CCN(c2ccc(Br)cc2)C1)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is YXBVGOQXGZHTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN5O.HI/c1-2-22-20(24-11-10-23-19(27)16-3-4-16)25-13-15-9-12-26(14-15)18-7-5-17(21)6-8-18;/h5-8,15-16H,2-4,9-14H2,1H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 564.31 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111927009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).