N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C23H37IN4O3S — CID 109437374

IUPACN-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C23H36N4O3S.HI/c1-3-24-23(27-19-10-6-11-20(15-19)31(29)4-2)25-16-17-8-5-9-18(14-17)26-22(28)21-12-7-13-30-21;/h5,8-9,14,19-21H,3-4,6-7,10-13,15-16H2,1-2H3,(H,26,28)(H2,24,25,27);1H
InChIKeyDKICAZDCBIXFFN-UHFFFAOYSA-N
MW576.55 g/mol
LogP3.56
Rot. Bonds8

About N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 109437374) has the molecular formula C23H37IN4O3S and a molecular weight of 576.55 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID109437374
Molecular FormulaC23H37IN4O3S
Molecular Weight576.55 g/mol
Exact Mass576.16
IUPAC NameN-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C23H36N4O3S.HI/c1-3-24-23(27-19-10-6-11-20(15-19)31(29)4-2)25-16-17-8-5-9-18(14-17)26-22(28)21-12-7-13-30-21;/h5,8-9,14,19-21H,3-4,6-7,10-13,15-16H2,1-2H3,(H,26,28)(H2,24,25,27);1H
InChIKeyDKICAZDCBIXFFN-UHFFFAOYSA-N
XLogP3.56
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.55
LogP ≤ 53.56
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-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
CID 109437947
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111140942
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111017382
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
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
ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328988
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439786
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 109437374) is N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is DKICAZDCBIXFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3S.HI/c1-3-24-23(27-19-10-6-11-20(15-19)31(29)4-2)25-16-17-8-5-9-18(14-17)26-22(28)21-12-7-13-30-21;/h5,8-9,14,19-21H,3-4,6-7,10-13,15-16H2,1-2H3,(H,26,28)(H2,24,25,27);1H.
What are the key properties of N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 576.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 109437374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).