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

C21H33ClN6O2 — CID 111385906

IUPACN-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H33ClN6O2/c1-5-23-20(24-14-18(29)26-21(2,3)4)25-15-19(30)28-12-10-27(11-13-28)17-8-6-16(22)7-9-17/h6-9H,5,10-15H2,1-4H3,(H,26,29)(H2,23,24,25)
InChIKeyBFUBOHFHQYBMJG-UHFFFAOYSA-N
MW436.99 g/mol
LogP1.46
Rot. Bonds6

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

N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide (PubChem CID 111385906) has the molecular formula C21H33ClN6O2 and a molecular weight of 436.99 g/mol. Its IUPAC name is N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide
PubChem CID111385906
Molecular FormulaC21H33ClN6O2
Molecular Weight436.99 g/mol
Exact Mass436.24
IUPAC NameN-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H33ClN6O2/c1-5-23-20(24-14-18(29)26-21(2,3)4)25-15-19(30)28-12-10-27(11-13-28)17-8-6-16(22)7-9-17/h6-9H,5,10-15H2,1-4H3,(H,26,29)(H2,23,24,25)
InChIKeyBFUBOHFHQYBMJG-UHFFFAOYSA-N
XLogP1.46
TPSA89.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 51.46
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-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850096
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111346330
N-tert-butyl-2-[[[4-(3-chlorophenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]acetamide
CID 111186611
N-[2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]propanamide
CID 51131186
N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385487
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627877
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383748
2-benzyl-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953224
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylsulfanylacetamide
CID 51103918

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide (CID 111385906) is N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide?
The InChIKey is BFUBOHFHQYBMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN6O2/c1-5-23-20(24-14-18(29)26-21(2,3)4)25-15-19(30)28-12-10-27(11-13-28)17-8-6-16(22)7-9-17/h6-9H,5,10-15H2,1-4H3,(H,26,29)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide?
N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide has a molecular weight of 436.99 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]amino]-(ethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111385906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).