N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

C27H37N5O — CID 109457274

IUPACN-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C27H37N5O/c1-20-16-25(14-15-32(20)19-21-8-4-3-5-9-21)31-27(28-2)29-18-22-10-6-13-24(17-22)30-26(33)23-11-7-12-23/h3-6,8-10,13,17,20,23,25H,7,11-12,14-16,18-19H2,1-2H3,(H,30,33)(H2,28,29,31)
InChIKeyWUKJSDZZDZWNFU-UHFFFAOYSA-N
MW447.63 g/mol
LogP4.14
Rot. Bonds7

About N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 109457274) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID109457274
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC NameN-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESC/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C27H37N5O/c1-20-16-25(14-15-32(20)19-21-8-4-3-5-9-21)31-27(28-2)29-18-22-10-6-13-24(17-22)30-26(33)23-11-7-12-23/h3-6,8-10,13,17,20,23,25H,7,11-12,14-16,18-19H2,1-2H3,(H,30,33)(H2,28,29,31)
InChIKeyWUKJSDZZDZWNFU-UHFFFAOYSA-N
XLogP4.14
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.14
H-Bond Donors ≤ 53
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-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 109457267
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109457221
N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111911079
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111020019
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109458664
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109436847
methyl 5-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109459358
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109457751
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
N-[3-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110987621
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109437546

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide (CID 109457274) is N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is C/N=C(\NCc1cccc(NC(=O)C2CCC2)c1)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is WUKJSDZZDZWNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-20-16-25(14-15-32(20)19-21-8-4-3-5-9-21)31-27(28-2)29-18-22-10-6-13-24(17-22)30-26(33)23-11-7-12-23/h3-6,8-10,13,17,20,23,25H,7,11-12,14-16,18-19H2,1-2H3,(H,30,33)(H2,28,29,31).
What are the key properties of N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 447.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 109457274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).