N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

C25H35N5O2 — CID 111874701

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C25H35N5O2/c1-19-17-30(12-13-32-19)18-22-7-5-6-21(14-22)16-28-25(26-2)27-15-20-8-10-23(11-9-20)24(31)29(3)4/h5-11,14,19H,12-13,15-18H2,1-4H3,(H2,26,27,28)
InChIKeyYKLOTLBCAFZPPT-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.47
Rot. Bonds7

About N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111874701) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111874701
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C25H35N5O2/c1-19-17-30(12-13-32-19)18-22-7-5-6-21(14-22)16-28-25(26-2)27-15-20-8-10-23(11-9-20)24(31)29(3)4/h5-11,14,19H,12-13,15-18H2,1-4H3,(H2,26,27,28)
InChIKeyYKLOTLBCAFZPPT-UHFFFAOYSA-N
XLogP2.47
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900889
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111854550
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111082865
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-pentylguanidine
CID 111129365
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111957681
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111230642
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111380143
1-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111623179
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111170235
1-(3-methoxypropyl)-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110973660
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111691249
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852148

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111874701) is N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc(CN2CCOC(C)C2)c1.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is YKLOTLBCAFZPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-19-17-30(12-13-32-19)18-22-7-5-6-21(14-22)16-28-25(26-2)27-15-20-8-10-23(11-9-20)24(31)29(3)4/h5-11,14,19H,12-13,15-18H2,1-4H3,(H2,26,27,28).
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 437.59 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111874701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).