N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H25BrIN5O2 — CID 111293208

IUPACN-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C20H24BrN5O2.HI/c1-23-20(26(2)13-15-5-9-17(21)10-6-15)25-11-14-3-7-16(8-4-14)19(28)24-12-18(22)27;/h3-10H,11-13H2,1-2H3,(H2,22,27)(H,23,25)(H,24,28);1H
InChIKeyPTCZTEZYUDVTIN-UHFFFAOYSA-N
MW574.26 g/mol
LogP2.49
Rot. Bonds7

About N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111293208) has the molecular formula C20H25BrIN5O2 and a molecular weight of 574.26 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111293208
Molecular FormulaC20H25BrIN5O2
Molecular Weight574.26 g/mol
Exact Mass573.02
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C20H24BrN5O2.HI/c1-23-20(26(2)13-15-5-9-17(21)10-6-15)25-11-14-3-7-16(8-4-14)19(28)24-12-18(22)27;/h3-10H,11-13H2,1-2H3,(H2,22,27)(H,23,25)(H,24,28);1H
InChIKeyPTCZTEZYUDVTIN-UHFFFAOYSA-N
XLogP2.49
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.26
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111272417
N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111300019
N-(2-amino-2-oxoethyl)-4-[[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 109424131
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110950335
N-[2-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]-4-bromobenzamide;hydroiodide
CID 110951961
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
4-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110950336
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
N-benzyl-3-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111292802
4-[[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111287652
1-[(4-bromophenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111293346
4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111305354

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111293208) is N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)NCC(N)=O)cc1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is PTCZTEZYUDVTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O2.HI/c1-23-20(26(2)13-15-5-9-17(21)10-6-15)25-11-14-3-7-16(8-4-14)19(28)24-12-18(22)27;/h3-10H,11-13H2,1-2H3,(H2,22,27)(H,23,25)(H,24,28);1H.
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 574.26 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111293208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).