N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide

C19H30ClN5O — CID 111186611

IUPACN-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H30ClN5O/c1-5-21-18(22-14-17(26)23-19(2,3)4)25-11-9-24(10-12-25)16-8-6-7-15(20)13-16/h6-8,13H,5,9-12,14H2,1-4H3,(H,21,22)(H,23,26)
InChIKeyQEQJEGIDDBSEKU-UHFFFAOYSA-N
MW379.94 g/mol
LogP2.34
Rot. Bonds4

About N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide

N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide (PubChem CID 111186611) has the molecular formula C19H30ClN5O and a molecular weight of 379.94 g/mol. Its IUPAC name is N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide
PubChem CID111186611
Molecular FormulaC19H30ClN5O
Molecular Weight379.94 g/mol
Exact Mass379.21
IUPAC NameN-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H30ClN5O/c1-5-21-18(22-14-17(26)23-19(2,3)4)25-11-9-24(10-12-25)16-8-6-7-15(20)13-16/h6-8,13H,5,9-12,14H2,1-4H3,(H,21,22)(H,23,26)
InChIKeyQEQJEGIDDBSEKU-UHFFFAOYSA-N
XLogP2.34
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 52.34
H-Bond Donors ≤ 52
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-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111186907
N-tert-butyl-2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111184572
4-(3-chlorophenyl)-N-ethyl-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 111186488
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 110963225
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
4-(3-chlorophenyl)-N-ethyl-N'-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 111186955
3-[[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111186499
4-(3-chlorophenyl)-N-ethyl-N'-(4-morpholin-4-ylbutyl)piperazine-1-carboximidamide
CID 111186811
N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide
CID 111385906
2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111421421
4-(3-chlorophenyl)-N-ethyl-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111186613

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide (CID 111186611) is N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide?
The InChIKey is QEQJEGIDDBSEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O/c1-5-21-18(22-14-17(26)23-19(2,3)4)25-11-9-24(10-12-25)16-8-6-7-15(20)13-16/h6-8,13H,5,9-12,14H2,1-4H3,(H,21,22)(H,23,26).
What are the key properties of N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide?
N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide has a molecular weight of 379.94 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111186611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).