4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

C25H35N5O2 — CID 111308630

IUPAC4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C25H35N5O2/c1-26-24(31)21-9-7-19(8-10-21)17-28-25(27-2)29-18-23(30-15-5-4-6-16-30)20-11-13-22(32-3)14-12-20/h7-14,23H,4-6,15-18H2,1-3H3,(H,26,31)(H2,27,28,29)
InChIKeyFUIJEHBMMVBJLL-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.95
Rot. Bonds8

About 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide

4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (PubChem CID 111308630) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
PubChem CID111308630
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
SMILESC/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(c1ccc(OC)cc1)N1CCCCC1
InChIInChI=1S/C25H35N5O2/c1-26-24(31)21-9-7-19(8-10-21)17-28-25(27-2)29-18-23(30-15-5-4-6-16-30)20-11-13-22(32-3)14-12-20/h7-14,23H,4-6,15-18H2,1-3H3,(H,26,31)(H2,27,28,29)
InChIKeyFUIJEHBMMVBJLL-UHFFFAOYSA-N
XLogP2.95
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.95
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

4-[[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111309130
4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111308742
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291390
N-[(4-methoxyphenyl)methyl]-2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111326259
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111308686
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111291829
1-[(4-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111181672
4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111006811
1-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111308704
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967382
N-[2-[[N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111291685
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111291994

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide (CID 111308630) is 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is C/N=C(/NCc1ccc(C(=O)NC)cc1)NCC(c1ccc(OC)cc1)N1CCCCC1.
What is the InChIKey of 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
The InChIKey is FUIJEHBMMVBJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-26-24(31)21-9-7-19(8-10-21)17-28-25(27-2)29-18-23(30-15-5-4-6-16-30)20-11-13-22(32-3)14-12-20/h7-14,23H,4-6,15-18H2,1-3H3,(H,26,31)(H2,27,28,29).
What are the key properties of 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide?
4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide has a molecular weight of 437.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111308630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).