N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

C26H37N5O — CID 111873879

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1ccccc1CN1CCC(C)CC1
InChIInChI=1S/C26H37N5O/c1-20-13-15-31(16-14-20)19-24-8-6-5-7-23(24)18-29-26(27-2)28-17-21-9-11-22(12-10-21)25(32)30(3)4/h5-12,20H,13-19H2,1-4H3,(H2,27,28,29)
InChIKeyMQEOJTZRZCHRTK-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.49
Rot. Bonds7

About N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide

N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (PubChem CID 111873879) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
PubChem CID111873879
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1ccccc1CN1CCC(C)CC1
InChIInChI=1S/C26H37N5O/c1-20-13-15-31(16-14-20)19-24-8-6-5-7-23(24)18-29-26(27-2)28-17-21-9-11-22(12-10-21)25(32)30(3)4/h5-12,20H,13-19H2,1-4H3,(H2,27,28,29)
InChIKeyMQEOJTZRZCHRTK-UHFFFAOYSA-N
XLogP3.49
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.49
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-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873874
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111873875
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111411916
N,N-dimethyl-3-[2-[[N'-methyl-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111669588
N,N-dimethyl-4-[[[N'-methyl-N-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111875054
N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111323441
N,N-dimethyl-4-[[[N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111873876
1-tert-butyl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110967390
4-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111374395
1-butan-2-yl-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110946273
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091
1-(3-ethoxypropyl)-2-methyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111223679

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide (CID 111873879) is N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCc1ccccc1CN1CCC(C)CC1.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
The InChIKey is MQEOJTZRZCHRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-20-13-15-31(16-14-20)19-24-8-6-5-7-23(24)18-29-26(27-2)28-17-21-9-11-22(12-10-21)25(32)30(3)4/h5-12,20H,13-19H2,1-4H3,(H2,27,28,29).
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide?
N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide has a molecular weight of 435.62 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]methyl]benzamide is sourced from PubChem (CID 111873879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).