N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

C23H38N4O2S — CID 109437947

IUPACN-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H38N4O2S/c1-5-17(4)22(28)26-19-11-8-10-18(14-19)16-25-23(24-6-2)27-20-12-9-13-21(15-20)30(29)7-3/h8,10-11,14,17,20-21H,5-7,9,12-13,15-16H2,1-4H3,(H,26,28)(H2,24,25,27)
InChIKeyQAEHNTOWHPHOTO-UHFFFAOYSA-N
MW434.65 g/mol
LogP3.81
Rot. Bonds9

About N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 109437947) has the molecular formula C23H38N4O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID109437947
Molecular FormulaC23H38N4O2S
Molecular Weight434.65 g/mol
Exact Mass434.27
IUPAC NameN-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H38N4O2S/c1-5-17(4)22(28)26-19-11-8-10-18(14-19)16-25-23(24-6-2)27-20-12-9-13-21(15-20)30(29)7-3/h8,10-11,14,17,20-21H,5-7,9,12-13,15-16H2,1-4H3,(H,26,28)(H2,24,25,27)
InChIKeyQAEHNTOWHPHOTO-UHFFFAOYSA-N
XLogP3.81
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 109437374
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439786
N-ethyl-4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]benzamide
CID 109441047
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109438570
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 109439750
4-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]-N-methylbenzamide
CID 109438781
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111910164
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109439803
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438720

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (CID 109437947) is N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is QAEHNTOWHPHOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2S/c1-5-17(4)22(28)26-19-11-8-10-18(14-19)16-25-23(24-6-2)27-20-12-9-13-21(15-20)30(29)7-3/h8,10-11,14,17,20-21H,5-7,9,12-13,15-16H2,1-4H3,(H,26,28)(H2,24,25,27).
What are the key properties of N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 434.65 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 109437947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).