N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide

C22H37N5O — CID 111668870

IUPACN,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)N1CCCC(C)C1
InChIInChI=1S/C22H37N5O/c1-17-8-7-13-27(16-17)18(2)15-25-22(23-3)24-12-11-19-9-6-10-20(14-19)21(28)26(4)5/h6,9-10,14,17-18H,7-8,11-13,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyZOLMXPBCFLXJBX-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.22
Rot. Bonds7

About N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide

N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111668870) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111668870
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC NameN,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)N1CCCC(C)C1
InChIInChI=1S/C22H37N5O/c1-17-8-7-13-27(16-17)18(2)15-25-22(23-3)24-12-11-19-9-6-10-20(14-19)21(28)26(4)5/h6,9-10,14,17-18H,7-8,11-13,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyZOLMXPBCFLXJBX-UHFFFAOYSA-N
XLogP2.22
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,N-dimethyl-3-[2-[[N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670679
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213040
N,N-dimethyl-3-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]benzamide
CID 111771916
3-[2-[[N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668519
N,N-dimethyl-3-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669109
N,N-dimethyl-3-[2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111669177
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111875973
N,N-dimethyl-3-[2-[[N'-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111670064
N,N-dimethyl-3-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111668026
methyl 3-[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111668666
3-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-N,N-dimethylbenzamide
CID 111771188
3-[2-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670275

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide (CID 111668870) is N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCc1cccc(C(=O)N(C)C)c1)NCC(C)N1CCCC(C)C1.
What is the InChIKey of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is ZOLMXPBCFLXJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O/c1-17-8-7-13-27(16-17)18(2)15-25-22(23-3)24-12-11-19-9-6-10-20(14-19)21(28)26(4)5/h6,9-10,14,17-18H,7-8,11-13,15-16H2,1-5H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide?
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 387.57 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111668870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).