N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide

C21H34N6O3 — CID 111366603

IUPACN-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C21H34N6O3/c1-4-22-21(24-10-9-23-20(30)17-7-5-6-8-18(17)28)27-13-11-26(12-14-27)15-19(29)25-16(2)3/h5-8,16,28H,4,9-15H2,1-3H3,(H,22,24)(H,23,30)(H,25,29)
InChIKeyUTMAKQIIBCAEOV-UHFFFAOYSA-N
MW418.54 g/mol
LogP0.23
Rot. Bonds8

About N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide

N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide (PubChem CID 111366603) has the molecular formula C21H34N6O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide
PubChem CID111366603
Molecular FormulaC21H34N6O3
Molecular Weight418.54 g/mol
Exact Mass418.27
IUPAC NameN-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1O)N1CCN(CC(=O)NC(C)C)CC1
InChIInChI=1S/C21H34N6O3/c1-4-22-21(24-10-9-23-20(30)17-7-5-6-8-18(17)28)27-13-11-26(12-14-27)15-19(29)25-16(2)3/h5-8,16,28H,4,9-15H2,1-3H3,(H,22,24)(H,23,30)(H,25,29)
InChIKeyUTMAKQIIBCAEOV-UHFFFAOYSA-N
XLogP0.23
TPSA109.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

2-[4-[N-ethyl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366625
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109427883
N-[2-[[ethylamino-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111378439
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 109427882
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-hydroxybenzamide
CID 110946152
2-[4-[N-ethyl-N'-(2-ethyl-2-hydroxybutyl)carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366761
N-[2-[[ethylamino-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111998256
2-[4-[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111502545
2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111977431
2-[4-[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111366661
N-[2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110960051
2-[4-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111984772

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide?
The IUPAC name of N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide (CID 111366603) is N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide?
The canonical SMILES for N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide is CCN/C(=N\CCNC(=O)c1ccccc1O)N1CCN(CC(=O)NC(C)C)CC1.
What is the InChIKey of N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide?
The InChIKey is UTMAKQIIBCAEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O3/c1-4-22-21(24-10-9-23-20(30)17-7-5-6-8-18(17)28)27-13-11-26(12-14-27)15-19(29)25-16(2)3/h5-8,16,28H,4,9-15H2,1-3H3,(H,22,24)(H,23,30)(H,25,29).
What are the key properties of N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide?
N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide has a molecular weight of 418.54 g/mol, XLogP of 0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]methylidene]amino]ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 111366603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).