N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C23H38IN5O2 — CID 111017382

IUPACN-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2cccc(NC(=O)C3CCCO3)c2)NCC)CC1.I
InChIInChI=1S/C23H37N5O2.HI/c1-3-12-28-13-10-19(11-14-28)27-23(24-4-2)25-17-18-7-5-8-20(16-18)26-22(29)21-9-6-15-30-21;/h5,7-8,16,19,21H,3-4,6,9-15,17H2,1-2H3,(H,26,29)(H2,24,25,27);1H
InChIKeyDOBCXBUYAYIVOS-UHFFFAOYSA-N
MW543.49 g/mol
LogP3.35
Rot. Bonds8

About N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111017382) has the molecular formula C23H38IN5O2 and a molecular weight of 543.49 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID111017382
Molecular FormulaC23H38IN5O2
Molecular Weight543.49 g/mol
Exact Mass543.21
IUPAC NameN-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2cccc(NC(=O)C3CCCO3)c2)NCC)CC1.I
InChIInChI=1S/C23H37N5O2.HI/c1-3-12-28-13-10-19(11-14-28)27-23(24-4-2)25-17-18-7-5-8-20(16-18)26-22(29)21-9-6-15-30-21;/h5,7-8,16,19,21H,3-4,6,9-15,17H2,1-2H3,(H,26,29)(H2,24,25,27);1H
InChIKeyDOBCXBUYAYIVOS-UHFFFAOYSA-N
XLogP3.35
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 53.35
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111256464
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111019888
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328988
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111140942
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111140943
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 109437374
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111931514
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111017382) is N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCCN1CCC(N/C(=N/Cc2cccc(NC(=O)C3CCCO3)c2)NCC)CC1.I.
What is the InChIKey of N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is DOBCXBUYAYIVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2.HI/c1-3-12-28-13-10-19(11-14-28)27-23(24-4-2)25-17-18-7-5-8-20(16-18)26-22(29)21-9-6-15-30-21;/h5,7-8,16,19,21H,3-4,6,9-15,17H2,1-2H3,(H,26,29)(H2,24,25,27);1H.
What are the key properties of N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 543.49 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111017382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).