N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C22H35N5O2 — CID 111300477

IUPACN-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H35N5O2/c1-3-23-22(24-12-8-13-25(2)19-9-5-4-6-10-19)27-16-14-26(15-17-27)21(28)20-11-7-18-29-20/h4-6,9-10,20H,3,7-8,11-18H2,1-2H3,(H,23,24)
InChIKeyOQUXKBLDNWUIFR-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.80
Rot. Bonds7

About N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300477) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300477
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC NameN-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H35N5O2/c1-3-23-22(24-12-8-13-25(2)19-9-5-4-6-10-19)27-16-14-26(15-17-27)21(28)20-11-7-18-29-20/h4-6,9-10,20H,3,7-8,11-18H2,1-2H3,(H,23,24)
InChIKeyOQUXKBLDNWUIFR-UHFFFAOYSA-N
XLogP1.80
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.80
H-Bond Donors ≤ 51
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-ethyl-4-(oxolane-2-carbonyl)-N'-(3-phenoxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111300862
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300769
4-acetyl-N-ethyl-N'-[3-(N-methylanilino)propyl]piperazine-1-carboximidamide
CID 110962977
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111302340
N-ethyl-N'-[3-(N-methylanilino)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955759
N-ethyl-4-(oxolane-2-carbonyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 111302220
methyl 5-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]pentanoate
CID 111300333
N'-[3-(benzimidazol-1-yl)propyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300516
2-chloro-N-[2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]ethyl]benzamide
CID 111301625
N-ethyl-N'-(2-naphthalen-2-ylethyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302007
2-[[ethylamino-[4-(oxolane-2-carbonyl)piperazin-1-yl]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111301223
N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301691

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300477) is N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is CCN/C(=N\CCCN(C)c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is OQUXKBLDNWUIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-23-22(24-12-8-13-25(2)19-9-5-4-6-10-19)27-16-14-26(15-17-27)21(28)20-11-7-18-29-20/h4-6,9-10,20H,3,7-8,11-18H2,1-2H3,(H,23,24).
What are the key properties of N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 401.56 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(N-methylanilino)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).