N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide

C18H28N8O — CID 111708203

IUPACN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCc1ncnn1C
InChIInChI=1S/C18H28N8O/c1-19-18(22-12-16-23-13-24-26(16)4)21-11-14-6-5-7-15(10-14)17(27)20-8-9-25(2)3/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,20,27)(H2,19,21,22)
InChIKeyNJQJXUBZMJUKNG-UHFFFAOYSA-N
MW372.48 g/mol
LogP-0.03
Rot. Bonds8

About N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111708203) has the molecular formula C18H28N8O and a molecular weight of 372.48 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111708203
Molecular FormulaC18H28N8O
Molecular Weight372.48 g/mol
Exact Mass372.24
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCc1ncnn1C
InChIInChI=1S/C18H28N8O/c1-19-18(22-12-16-23-13-24-26(16)4)21-11-14-6-5-7-15(10-14)17(27)20-8-9-25(2)3/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,20,27)(H2,19,21,22)
InChIKeyNJQJXUBZMJUKNG-UHFFFAOYSA-N
XLogP-0.03
TPSA99.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-butan-2-yl-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705581
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111904209
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076
N-[2-[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111706962
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111524716
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111653518
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111867821
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837
tert-butyl N-[2-[[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883881

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide (CID 111708203) is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCc1ncnn1C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is NJQJXUBZMJUKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O/c1-19-18(22-12-16-23-13-24-26(16)4)21-11-14-6-5-7-15(10-14)17(27)20-8-9-25(2)3/h5-7,10,13H,8-9,11-12H2,1-4H3,(H,20,27)(H2,19,21,22).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 372.48 g/mol, XLogP of -0.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111708203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).