N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide

C24H33N5O2 — CID 111632066

IUPACN-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C24H33N5O2/c1-25-23(30)22-8-4-5-19(16-22)9-10-27-24(26-2)28-17-20-6-3-7-21(15-20)18-29-11-13-31-14-12-29/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,25,30)(H2,26,27,28)
InChIKeyQOWYOUCOLHDQQH-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.79
Rot. Bonds8

About N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide

N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111632066) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111632066
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC NameN-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1cccc(CN2CCOCC2)c1
InChIInChI=1S/C24H33N5O2/c1-25-23(30)22-8-4-5-19(16-22)9-10-27-24(26-2)28-17-20-6-3-7-21(15-20)18-29-11-13-31-14-12-29/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,25,30)(H2,26,27,28)
InChIKeyQOWYOUCOLHDQQH-UHFFFAOYSA-N
XLogP1.79
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.79
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

3-[2-[[N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987330
3-[2-[[N-[[3-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632016
N-methyl-3-[2-[[N'-methyl-N-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111631602
3-[2-[[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631862
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208423
N-methyl-3-[2-[[N'-methyl-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632267
N-ethyl-3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111374839
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111396108
3-[2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633924
N-methyl-3-[2-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 111632711
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
3-[[[N-[2-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111246245

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111632066) is N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCc1cccc(CN2CCOCC2)c1.
What is the InChIKey of N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is QOWYOUCOLHDQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-25-23(30)22-8-4-5-19(16-22)9-10-27-24(26-2)28-17-20-6-3-7-21(15-20)18-29-11-13-31-14-12-29/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,25,30)(H2,26,27,28).
What are the key properties of N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide?
N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 423.56 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111632066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).