N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

C21H25BrN4O — CID 111572573

IUPACN-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H25BrN4O/c1-23-20(25-13-12-24-19(27)16-6-3-2-4-7-16)26-15-21(10-11-21)17-8-5-9-18(22)14-17/h2-9,14H,10-13,15H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyBBAFSTTWXCPVNX-UHFFFAOYSA-N
MW429.36 g/mol
LogP3.08
Rot. Bonds7

About N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide

N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111572573) has the molecular formula C21H25BrN4O and a molecular weight of 429.36 g/mol. Its IUPAC name is N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111572573
Molecular FormulaC21H25BrN4O
Molecular Weight429.36 g/mol
Exact Mass428.12
IUPAC NameN-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCNC(=O)c1ccccc1)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H25BrN4O/c1-23-20(25-13-12-24-19(27)16-6-3-2-4-7-16)26-15-21(10-11-21)17-8-5-9-18(22)14-17/h2-9,14H,10-13,15H2,1H3,(H,24,27)(H2,23,25,26)
InChIKeyBBAFSTTWXCPVNX-UHFFFAOYSA-N
XLogP3.08
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111856143
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111572597
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111638942
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111638323
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111638838
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111572799
2-methyl-N-[2-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111856360
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472605
N-ethyl-3-[[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111856962
1-[[1-(3-bromophenyl)cyclohexyl]methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111522115
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide (CID 111572573) is N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCNC(=O)c1ccccc1)NCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is BBAFSTTWXCPVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O/c1-23-20(25-13-12-24-19(27)16-6-3-2-4-7-16)26-15-21(10-11-21)17-8-5-9-18(22)14-17/h2-9,14H,10-13,15H2,1H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 429.36 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[[1-(3-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111572573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).