1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide

C21H43N5O — CID 111212381

IUPAC1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCCCCCC(C)N/C(=N/CCCCN1CCC(C(N)=O)CC1)NCC
InChIInChI=1S/C21H43N5O/c1-4-6-7-8-11-18(3)25-21(23-5-2)24-14-9-10-15-26-16-12-19(13-17-26)20(22)27/h18-19H,4-17H2,1-3H3,(H2,22,27)(H2,23,24,25)
InChIKeyBIZRERXBPSURRO-UHFFFAOYSA-N
MW381.61 g/mol
LogP2.88
Rot. Bonds13

About 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide

1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide (PubChem CID 111212381) has the molecular formula C21H43N5O and a molecular weight of 381.61 g/mol. Its IUPAC name is 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide
PubChem CID111212381
Molecular FormulaC21H43N5O
Molecular Weight381.61 g/mol
Exact Mass381.35
IUPAC Name1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCCCCCC(C)N/C(=N/CCCCN1CCC(C(N)=O)CC1)NCC
InChIInChI=1S/C21H43N5O/c1-4-6-7-8-11-18(3)25-21(23-5-2)24-14-9-10-15-26-16-12-19(13-17-26)20(22)27/h18-19H,4-17H2,1-3H3,(H2,22,27)(H2,23,24,25)
InChIKeyBIZRERXBPSURRO-UHFFFAOYSA-N
XLogP2.88
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.61
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-ethyl-3-heptan-2-yl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111195537
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-octan-2-ylguanidine;hydroiodide
CID 111212512
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-octan-2-ylguanidine
CID 111212487
1-[4-[(N'-octylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111060520
1-[4-[[amino-(butan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110927221
1-octadecylpiperidine-4-carboxamide
CID 4134920
1-[4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 110940018
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111235615
1-[3-[[ethylamino-(heptan-2-ylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111195854
1-butan-2-yl-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 110943576
tert-butyl N-[2-[[N'-[4-(4-carbamoylpiperidin-1-yl)butyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884855
1-[4-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 110974061

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide (CID 111212381) is 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide is CCCCCCC(C)N/C(=N/CCCCN1CCC(C(N)=O)CC1)NCC.
What is the InChIKey of 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The InChIKey is BIZRERXBPSURRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N5O/c1-4-6-7-8-11-18(3)25-21(23-5-2)24-14-9-10-15-26-16-12-19(13-17-26)20(22)27/h18-19H,4-17H2,1-3H3,(H2,22,27)(H2,23,24,25).
What are the key properties of 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide has a molecular weight of 381.61 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[ethylamino-(octan-2-ylamino)methylidene]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111212381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).