N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

C24H42IN5O2 — CID 111580379

IUPACN-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)NCCCCC(C)C.I
InChIInChI=1S/C24H41N5O2.HI/c1-4-25-24(26-12-6-5-8-20(2)3)27-19-21-9-7-10-22(18-21)28-23(30)11-13-29-14-16-31-17-15-29;/h7,9-10,18,20H,4-6,8,11-17,19H2,1-3H3,(H,28,30)(H2,25,26,27);1H
InChIKeySBFQEPSEZBJANV-UHFFFAOYSA-N
MW559.54 g/mol
LogP3.85
Rot. Bonds12

About N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide

N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (PubChem CID 111580379) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
PubChem CID111580379
Molecular FormulaC24H42IN5O2
Molecular Weight559.54 g/mol
Exact Mass559.24
IUPAC NameN-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)NCCCCC(C)C.I
InChIInChI=1S/C24H41N5O2.HI/c1-4-25-24(26-12-6-5-8-20(2)3)27-19-21-9-7-10-22(18-21)28-23(30)11-13-29-14-16-31-17-15-29;/h7,9-10,18,20H,4-6,8,11-17,19H2,1-3H3,(H,28,30)(H2,25,26,27);1H
InChIKeySBFQEPSEZBJANV-UHFFFAOYSA-N
XLogP3.85
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 53.85
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111943393
N-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 110948108
N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110972754
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111360103
2-[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide
CID 110972239
2-(dimethylamino)-N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111421490
N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111173771
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111943467
3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110971800
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111943222
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]butanamide
CID 111931414
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111738990

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide (CID 111580379) is N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)NCCCCC(C)C.I.
What is the InChIKey of N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
The InChIKey is SBFQEPSEZBJANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-4-25-24(26-12-6-5-8-20(2)3)27-19-21-9-7-10-22(18-21)28-23(30)11-13-29-14-16-31-17-15-29;/h7,9-10,18,20H,4-6,8,11-17,19H2,1-3H3,(H,28,30)(H2,25,26,27);1H.
What are the key properties of N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide?
N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide is sourced from PubChem (CID 111580379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).