2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide

C21H30ClN5O3 — CID 111301625

IUPAC2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1Cl)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H30ClN5O3/c1-2-23-21(25-10-9-24-19(28)16-6-3-4-7-17(16)22)27-13-11-26(12-14-27)20(29)18-8-5-15-30-18/h3-4,6-7,18H,2,5,8-15H2,1H3,(H,23,25)(H,24,28)
InChIKeyYSYRYICDWKJCMH-UHFFFAOYSA-N
MW435.96 g/mol
LogP1.36
Rot. Bonds6

About 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide

2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide (PubChem CID 111301625) has the molecular formula C21H30ClN5O3 and a molecular weight of 435.96 g/mol. Its IUPAC name is 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide
PubChem CID111301625
Molecular FormulaC21H30ClN5O3
Molecular Weight435.96 g/mol
Exact Mass435.20
IUPAC Name2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide
SMILESCCN/C(=N\CCNC(=O)c1ccccc1Cl)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C21H30ClN5O3/c1-2-23-21(25-10-9-24-19(28)16-6-3-4-7-17(16)22)27-13-11-26(12-14-27)20(29)18-8-5-15-30-18/h3-4,6-7,18H,2,5,8-15H2,1H3,(H,23,25)(H,24,28)
InChIKeyYSYRYICDWKJCMH-UHFFFAOYSA-N
XLogP1.36
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.96
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111301788
N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111301646
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
N-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300477
2-chloro-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]benzamide
CID 110819750
N'-[(3-chlorophenyl)methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300851
N-ethyl-N'-(2-naphthalen-2-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302007
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300769
N-ethyl-N'-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301353
2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111301223
N'-[2-(3-chlorophenoxy)ethyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301750

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide (CID 111301625) is 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide is CCN/C(=N\CCNC(=O)c1ccccc1Cl)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide?
The InChIKey is YSYRYICDWKJCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O3/c1-2-23-21(25-10-9-24-19(28)16-6-3-4-7-17(16)22)27-13-11-26(12-14-27)20(29)18-8-5-15-30-18/h3-4,6-7,18H,2,5,8-15H2,1H3,(H,23,25)(H,24,28).
What are the key properties of 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide?
2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide has a molecular weight of 435.96 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide is sourced from PubChem (CID 111301625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).