N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide

C24H32N4O — CID 111668658

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC1(c2ccccc2C)CC1
InChIInChI=1S/C24H32N4O/c1-18-8-5-6-11-21(18)24(13-14-24)17-27-23(25-2)26-15-12-19-9-7-10-20(16-19)22(29)28(3)4/h5-11,16H,12-15,17H2,1-4H3,(H2,25,26,27)
InChIKeyPSAKGXCZHWMNPA-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.14
Rot. Bonds7

About N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111668658) has the molecular formula C24H32N4O and a molecular weight of 392.55 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111668658
Molecular FormulaC24H32N4O
Molecular Weight392.55 g/mol
Exact Mass392.26
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC1(c2ccccc2C)CC1
InChIInChI=1S/C24H32N4O/c1-18-8-5-6-11-21(18)24(13-14-24)17-27-23(25-2)26-15-12-19-9-7-10-20(16-19)22(29)28(3)4/h5-11,16H,12-15,17H2,1-4H3,(H2,25,26,27)
InChIKeyPSAKGXCZHWMNPA-UHFFFAOYSA-N
XLogP3.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.14
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-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111668254
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668122
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111668121
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
3-[2-[[N-[2-(3,5-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668601
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
3-[2-[[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668164
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
3-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668679
3-[2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111667924
N,N-dimethyl-3-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669879

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111668658) is N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCc1cccc(C(=O)N(C)C)c1)NCC1(c2ccccc2C)CC1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is PSAKGXCZHWMNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O/c1-18-8-5-6-11-21(18)24(13-14-24)17-27-23(25-2)26-15-12-19-9-7-10-20(16-19)22(29)28(3)4/h5-11,16H,12-15,17H2,1-4H3,(H2,25,26,27).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 392.55 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111668658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).