1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide

C19H38N6O2 — CID 111383223

IUPAC1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C19H38N6O2/c1-5-21-18(23-14-16(26)24-19(2,3)4)22-10-6-7-11-25-12-8-15(9-13-25)17(20)27/h15H,5-14H2,1-4H3,(H2,20,27)(H,24,26)(H2,21,22,23)
InChIKeyBJPAUHJKRNGIGA-UHFFFAOYSA-N
MW382.55 g/mol
LogP0.43
Rot. Bonds9

About 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide

1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (PubChem CID 111383223) has the molecular formula C19H38N6O2 and a molecular weight of 382.55 g/mol. Its IUPAC name is 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
PubChem CID111383223
Molecular FormulaC19H38N6O2
Molecular Weight382.55 g/mol
Exact Mass382.31
IUPAC Name1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCCN1CCC(C(N)=O)CC1
InChIInChI=1S/C19H38N6O2/c1-5-21-18(23-14-16(26)24-19(2,3)4)22-10-6-7-11-25-12-8-15(9-13-25)17(20)27/h15H,5-14H2,1-4H3,(H2,20,27)(H,24,26)(H2,21,22,23)
InChIKeyBJPAUHJKRNGIGA-UHFFFAOYSA-N
XLogP0.43
TPSA111.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide
CID 110972315
N-tert-butyl-2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 110972314
N-tert-butyl-2-[[[3-(3,5-dimethylpiperidin-1-yl)propylamino]-(ethylamino)methylidene]amino]acetamide
CID 111385728
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061
tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884855
N-tert-butyl-2-[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111187528
2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111382697
N-tert-butyl-2-[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382741
1-[4-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111243777
1-[4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111635532
1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111905642

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide (CID 111383223) is 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCCN1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
The InChIKey is BJPAUHJKRNGIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6O2/c1-5-21-18(23-14-16(26)24-19(2,3)4)22-10-6-7-11-25-12-8-15(9-13-25)17(20)27/h15H,5-14H2,1-4H3,(H2,20,27)(H,24,26)(H2,21,22,23).
What are the key properties of 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide?
1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide has a molecular weight of 382.55 g/mol, XLogP of 0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111383223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).