4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

C20H24BrN5O — CID 111918161

IUPAC4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H24BrN5O/c1-23-20(24-12-14-2-4-15(5-3-14)19(22)27)25-17-10-11-26(13-17)18-8-6-16(21)7-9-18/h2-9,17H,10-13H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyPCVVMBSQYIZKSW-UHFFFAOYSA-N
MW430.35 g/mol
LogP2.49
Rot. Bonds5

About 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide

4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111918161) has the molecular formula C20H24BrN5O and a molecular weight of 430.35 g/mol. Its IUPAC name is 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111918161
Molecular FormulaC20H24BrN5O
Molecular Weight430.35 g/mol
Exact Mass429.12
IUPAC Name4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(\NCc1ccc(C(N)=O)cc1)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H24BrN5O/c1-23-20(24-12-14-2-4-15(5-3-14)19(22)27)25-17-10-11-26(13-17)18-8-6-16(21)7-9-18/h2-9,17H,10-13H2,1H3,(H2,22,27)(H2,23,24,25)
InChIKeyPCVVMBSQYIZKSW-UHFFFAOYSA-N
XLogP2.49
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 52.49
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

3-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111917921
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111917786
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923861
N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111923262
N,N-diethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111924161
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111918096
4-[[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111920075
N-methyl-4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111909258
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[[3-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111918175
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111918098

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide (CID 111918161) is 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is C/N=C(\NCc1ccc(C(N)=O)cc1)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is PCVVMBSQYIZKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O/c1-23-20(24-12-14-2-4-15(5-3-14)19(22)27)25-17-10-11-26(13-17)18-8-6-16(21)7-9-18/h2-9,17H,10-13H2,1H3,(H2,22,27)(H2,23,24,25).
What are the key properties of 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide?
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 430.35 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111918161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).