N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide

C22H33N5OS — CID 111674302

IUPACN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCC(C)Cc1cccs1
InChIInChI=1S/C22H33N5OS/c1-17(13-20-9-6-12-29-20)15-25-22(23-2)26-16-18-7-5-8-19(14-18)21(28)24-10-11-27(3)4/h5-9,12,14,17H,10-11,13,15-16H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyXVGMSTBFXNENNZ-UHFFFAOYSA-N
MW415.61 g/mol
LogP2.58
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide

N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide (PubChem CID 111674302) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide
PubChem CID111674302
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCC(C)Cc1cccs1
InChIInChI=1S/C22H33N5OS/c1-17(13-20-9-6-12-29-20)15-25-22(23-2)26-16-18-7-5-8-19(14-18)21(28)24-10-11-27(3)4/h5-9,12,14,17H,10-11,13,15-16H2,1-4H3,(H,24,28)(H2,23,25,26)
InChIKeyXVGMSTBFXNENNZ-UHFFFAOYSA-N
XLogP2.58
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 110977683
N-[2-(dimethylamino)ethyl]-3-[[[N-[2-[di(propan-2-yl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111248076
3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111260083
3-[[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111937084
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111673686
N-[2-(dimethylamino)ethyl]-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide
CID 111128769
N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111257318
tert-butyl N-[2-[[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883881
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673576
3-[[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 111867822
N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111673685
N-ethyl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111350186

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide (CID 111674302) is N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1cccc(C(=O)NCCN(C)C)c1)NCC(C)Cc1cccs1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
The InChIKey is XVGMSTBFXNENNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-17(13-20-9-6-12-29-20)15-25-22(23-2)26-16-18-7-5-8-19(14-18)21(28)24-10-11-27(3)4/h5-9,12,14,17H,10-11,13,15-16H2,1-4H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide?
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide has a molecular weight of 415.61 g/mol, XLogP of 2.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111674302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).