1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

C24H33N5O — CID 111760775

IUPAC1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCc1ccccc1)NCc1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C24H33N5O/c1-26-24(27-13-12-19-7-3-2-4-8-19)28-16-20-9-5-10-21(15-20)17-29-14-6-11-22(18-29)23(25)30/h2-5,7-10,15,22H,6,11-14,16-18H2,1H3,(H2,25,30)(H2,26,27,28)
InChIKeyIOACOTPLTYNGQO-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.29
Rot. Bonds8

About 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 111760775) has the molecular formula C24H33N5O and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID111760775
Molecular FormulaC24H33N5O
Molecular Weight407.56 g/mol
Exact Mass407.27
IUPAC Name1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCc1ccccc1)NCc1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C24H33N5O/c1-26-24(27-13-12-19-7-3-2-4-8-19)28-16-20-9-5-10-21(15-20)17-29-14-6-11-22(18-29)23(25)30/h2-5,7-10,15,22H,6,11-14,16-18H2,1H3,(H2,25,30)(H2,26,27,28)
InChIKeyIOACOTPLTYNGQO-UHFFFAOYSA-N
XLogP2.29
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.29
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

1-[[3-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111769166
1-[[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111761312
1-[[3-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111767298
1-[[3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111766428
1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111109672
1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759508
1-[[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111758842
1-[[3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111768327
1-[[3-[[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111982922
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide;dihydrochloride
CID 119877008
1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111394996

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide (CID 111760775) is 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is C/N=C(\NCCc1ccccc1)NCc1cccc(CN2CCCC(C(N)=O)C2)c1.
What is the InChIKey of 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is IOACOTPLTYNGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O/c1-26-24(27-13-12-19-7-3-2-4-8-19)28-16-20-9-5-10-21(15-20)17-29-14-6-11-22(18-29)23(25)30/h2-5,7-10,15,22H,6,11-14,16-18H2,1H3,(H2,25,30)(H2,26,27,28).
What are the key properties of 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 111760775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).