4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide

C20H27N5O — CID 111978110

IUPAC4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide
SMILESCCN/C(=N\Cc1cccc2ccccc12)NC1CCN(C(N)=O)CC1
InChIInChI=1S/C20H27N5O/c1-2-22-20(24-17-10-12-25(13-11-17)19(21)26)23-14-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,17H,2,10-14H2,1H3,(H2,21,26)(H2,22,23,24)
InChIKeyXOVXIWRWHJMDBB-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.44
Rot. Bonds4

About 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide

4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide (PubChem CID 111978110) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide
PubChem CID111978110
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide
SMILESCCN/C(=N\Cc1cccc2ccccc12)NC1CCN(C(N)=O)CC1
InChIInChI=1S/C20H27N5O/c1-2-22-20(24-17-10-12-25(13-11-17)19(21)26)23-14-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,17H,2,10-14H2,1H3,(H2,21,26)(H2,22,23,24)
InChIKeyXOVXIWRWHJMDBB-UHFFFAOYSA-N
XLogP2.44
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319023
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111978079
1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]guanidine
CID 111978008
1-ethyl-3-[1-(5-methyl-2-pyridinyl)piperidin-4-yl]-2-(naphthalen-1-ylmethyl)guanidine
CID 111978208
1-ethyl-2-(naphthalen-1-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
CID 111978435
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
1-cyclopropyl-3-ethyl-2-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 110988159
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N'-[[2-(diethylaminomethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330216
ethyl 4-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327607
ethyl 4-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329228
ethyl 4-[[N'-[[2-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328850

Frequently Asked Questions

What is the IUPAC name of 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide?
The IUPAC name of 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide (CID 111978110) is 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide?
The canonical SMILES for 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide is CCN/C(=N\Cc1cccc2ccccc12)NC1CCN(C(N)=O)CC1.
What is the InChIKey of 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide?
The InChIKey is XOVXIWRWHJMDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-2-22-20(24-17-10-12-25(13-11-17)19(21)26)23-14-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,17H,2,10-14H2,1H3,(H2,21,26)(H2,22,23,24).
What are the key properties of 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide?
4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-ethyl-N'-(naphthalen-1-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 111978110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).