3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide

C18H21BrN4O — CID 111276175

IUPAC3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)N(C)Cc1ccccc1Br
InChIInChI=1S/C18H21BrN4O/c1-21-18(23(2)12-15-7-3-4-9-16(15)19)22-11-13-6-5-8-14(10-13)17(20)24/h3-10H,11-12H2,1-2H3,(H2,20,24)(H,21,22)
InChIKeyCCDPNPGZLFPZGX-UHFFFAOYSA-N
MW389.30 g/mol
LogP2.76
Rot. Bonds5

About 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide

3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide (PubChem CID 111276175) has the molecular formula C18H21BrN4O and a molecular weight of 389.30 g/mol. Its IUPAC name is 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
PubChem CID111276175
Molecular FormulaC18H21BrN4O
Molecular Weight389.30 g/mol
Exact Mass388.09
IUPAC Name3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(N)=O)c1)N(C)Cc1ccccc1Br
InChIInChI=1S/C18H21BrN4O/c1-21-18(23(2)12-15-7-3-4-9-16(15)19)22-11-13-6-5-8-14(10-13)17(20)24/h3-10H,11-12H2,1-2H3,(H2,20,24)(H,21,22)
InChIKeyCCDPNPGZLFPZGX-UHFFFAOYSA-N
XLogP2.76
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 52.76
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

3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111297053
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111275806
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276220
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950852
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111276237
4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111305354
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111276371
2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111275836
2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984166
methyl 3-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate
CID 111275951
N-[2-[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111276201
3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 110950795

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide?
The IUPAC name of 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide (CID 111276175) is 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1cccc(C(N)=O)c1)N(C)Cc1ccccc1Br.
What is the InChIKey of 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide?
The InChIKey is CCDPNPGZLFPZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O/c1-21-18(23(2)12-15-7-3-4-9-16(15)19)22-11-13-6-5-8-14(10-13)17(20)24/h3-10H,11-12H2,1-2H3,(H2,20,24)(H,21,22).
What are the key properties of 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide?
3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide has a molecular weight of 389.30 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[(2-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111276175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).