3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C22H27BrN4O — CID 111669850

IUPAC3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C22H27BrN4O/c1-24-22(26-20-14-19(20)16-7-9-18(23)10-8-16)25-12-11-15-5-4-6-17(13-15)21(28)27(2)3/h4-10,13,19-20H,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyRRJDOTMMDUBKFK-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.41
Rot. Bonds6

About 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111669850) has the molecular formula C22H27BrN4O and a molecular weight of 443.39 g/mol. Its IUPAC name is 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111669850
Molecular FormulaC22H27BrN4O
Molecular Weight443.39 g/mol
Exact Mass442.14
IUPAC Name3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C22H27BrN4O/c1-24-22(26-20-14-19(20)16-7-9-18(23)10-8-16)25-12-11-15-5-4-6-17(13-15)21(28)27(2)3/h4-10,13,19-20H,11-12,14H2,1-3H3,(H2,24,25,26)
InChIKeyRRJDOTMMDUBKFK-UHFFFAOYSA-N
XLogP3.41
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-methyl-3-[2-[[N'-methyl-N-(2-phenylcyclopropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631769
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111771188
3-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
3-[2-[[N-[(4-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670382
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
1-[2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251649
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
3-[2-[[N-[2-(cyclohexylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669820
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111669850) is 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NC1CC1c1ccc(Br)cc1.
What is the InChIKey of 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is RRJDOTMMDUBKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O/c1-24-22(26-20-14-19(20)16-7-9-18(23)10-8-16)25-12-11-15-5-4-6-17(13-15)21(28)27(2)3/h4-10,13,19-20H,11-12,14H2,1-3H3,(H2,24,25,26).
What are the key properties of 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 443.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(4-bromophenyl)cyclopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111669850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).