2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

C24H41N5O — CID 111978070

IUPAC2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/Cc2ccc(C(C)(C)C)cc2)NCC)CC1
InChIInChI=1S/C24H41N5O/c1-6-14-26-22(30)18-29-15-12-21(13-16-29)28-23(25-7-2)27-17-19-8-10-20(11-9-19)24(3,4)5/h8-11,21H,6-7,12-18H2,1-5H3,(H,26,30)(H2,25,27,28)
InChIKeyRAWNBSLDIOXQCT-UHFFFAOYSA-N
MW415.63 g/mol
LogP3.03
Rot. Bonds8

About 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide

2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (PubChem CID 111978070) has the molecular formula C24H41N5O and a molecular weight of 415.63 g/mol. Its IUPAC name is 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
PubChem CID111978070
Molecular FormulaC24H41N5O
Molecular Weight415.63 g/mol
Exact Mass415.33
IUPAC Name2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
SMILESCCCNC(=O)CN1CCC(N/C(=N/Cc2ccc(C(C)(C)C)cc2)NCC)CC1
InChIInChI=1S/C24H41N5O/c1-6-14-26-22(30)18-29-15-12-21(13-16-29)28-23(25-7-2)27-17-19-8-10-20(11-9-19)24(3,4)5/h8-11,21H,6-7,12-18H2,1-5H3,(H,26,30)(H2,25,27,28)
InChIKeyRAWNBSLDIOXQCT-UHFFFAOYSA-N
XLogP3.03
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 53.03
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

2-[4-[[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992757
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
2-[(4-tert-butylphenyl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110989487
2-[4-[2-(4-tert-butylphenyl)ethylamino]piperidin-1-yl]-N-propylacetamide
CID 131963012
2-[4-[[N-ethyl-N'-(2-hydroxyethyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990760
2-[[N'-benzyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039692
2-[4-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111992764
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 109405141
4-(4-tert-butylphenoxy)-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]butanamide
CID 39146511
2-[4-[[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111991151
2-[4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111991728
ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The IUPAC name of 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide (CID 111978070) is 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is CCCNC(=O)CN1CCC(N/C(=N/Cc2ccc(C(C)(C)C)cc2)NCC)CC1.
What is the InChIKey of 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
The InChIKey is RAWNBSLDIOXQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O/c1-6-14-26-22(30)18-29-15-12-21(13-16-29)28-23(25-7-2)27-17-19-8-10-20(11-9-19)24(3,4)5/h8-11,21H,6-7,12-18H2,1-5H3,(H,26,30)(H2,25,27,28).
What are the key properties of 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide?
2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide has a molecular weight of 415.63 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N'-[(4-tert-butylphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 111978070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).