N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide

C20H35N5OS — CID 111384281

IUPACN-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H35N5OS/c1-5-21-19(23-14-18(26)24-20(2,3)4)22-13-16-8-10-25(11-9-16)15-17-7-6-12-27-17/h6-7,12,16H,5,8-11,13-15H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyHYTHKDWMNIOKPQ-UHFFFAOYSA-N
MW393.60 g/mol
LogP2.43
Rot. Bonds7

About N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide

N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide (PubChem CID 111384281) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
PubChem CID111384281
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC NameN-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H35N5OS/c1-5-21-19(23-14-18(26)24-20(2,3)4)22-13-16-8-10-25(11-9-16)15-17-7-6-12-27-17/h6-7,12,16H,5,8-11,13-15H2,1-4H3,(H,24,26)(H2,21,22,23)
InChIKeyHYTHKDWMNIOKPQ-UHFFFAOYSA-N
XLogP2.43
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(cyclopropylmethyl)-1-ethyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111869881
4-[[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874855
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111893703
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111657666
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111671835
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111181534
N-tert-butyl-2-[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]acetamide
CID 111383822
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111250269
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111250268
2-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 119865468
N-tert-butyl-2-[[ethylamino-[(1-methylpyrrolidin-3-yl)methylamino]methylidene]amino]acetamide
CID 111384205
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide (CID 111384281) is N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide?
The InChIKey is HYTHKDWMNIOKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS/c1-5-21-19(23-14-18(26)24-20(2,3)4)22-13-16-8-10-25(11-9-16)15-17-7-6-12-27-17/h6-7,12,16H,5,8-11,13-15H2,1-4H3,(H,24,26)(H2,21,22,23).
What are the key properties of N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide?
N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide has a molecular weight of 393.60 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111384281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).