3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C24H35N5O2 — CID 111632651

IUPAC3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C24H35N5O2/c1-25-23(30)21-8-5-7-19(17-21)13-14-27-24(26-2)28-18-20-9-11-22(12-10-20)31-16-6-15-29(3)4/h5,7-12,17H,6,13-16,18H2,1-4H3,(H,25,30)(H2,26,27,28)
InChIKeyLYZLDZLLSYKRBM-UHFFFAOYSA-N
MW425.58 g/mol
LogP2.28
Rot. Bonds11

About 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111632651) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111632651
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1ccc(OCCCN(C)C)cc1
InChIInChI=1S/C24H35N5O2/c1-25-23(30)21-8-5-7-19(17-21)13-14-27-24(26-2)28-18-20-9-11-22(12-10-20)31-16-6-15-29(3)4/h5,7-12,17H,6,13-16,18H2,1-4H3,(H,25,30)(H2,26,27,28)
InChIKeyLYZLDZLLSYKRBM-UHFFFAOYSA-N
XLogP2.28
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[2-[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111631794
3-[2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632454
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668924
3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111246245
N-methyl-3-[2-[[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632030
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632697
1-benzyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 110954500
3-[2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632696
3-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634438
3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633912
N-methyl-3-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632915

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111632651) is 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1ccc(OCCCN(C)C)cc1.
What is the InChIKey of 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is LYZLDZLLSYKRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-25-23(30)21-8-5-7-19(17-21)13-14-27-24(26-2)28-18-20-9-11-22(12-10-20)31-16-6-15-29(3)4/h5,7-12,17H,6,13-16,18H2,1-4H3,(H,25,30)(H2,26,27,28).
What are the key properties of 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 425.58 g/mol, XLogP of 2.28, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111632651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).