N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide

C23H39N5O2 — CID 111943393

IUPACN-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)NCCCC(C)C
InChIInChI=1S/C23H39N5O2/c1-4-24-23(25-11-6-7-19(2)3)26-18-20-8-5-9-21(17-20)27-22(29)10-12-28-13-15-30-16-14-28/h5,8-9,17,19H,4,6-7,10-16,18H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyAQLDZIQBOVFPLM-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.84
Rot. Bonds11

About N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide

N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide (PubChem CID 111943393) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
PubChem CID111943393
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC NameN-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)NCCCC(C)C
InChIInChI=1S/C23H39N5O2/c1-4-24-23(25-11-6-7-19(2)3)26-18-20-8-5-9-21(17-20)27-22(29)10-12-28-13-15-30-16-14-28/h5,8-9,17,19H,4,6-7,10-16,18H2,1-3H3,(H,27,29)(H2,24,25,26)
InChIKeyAQLDZIQBOVFPLM-UHFFFAOYSA-N
XLogP2.84
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.84
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'}

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Related Compounds

N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111580379
N-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 110948108
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111360103
N-[3-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 110972754
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111943467
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-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111943223
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111943222
N-[3-[[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111173771
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-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide (CID 111943393) is N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide is CCN/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)NCCCC(C)C.
What is the InChIKey of N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The InChIKey is AQLDZIQBOVFPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-4-24-23(25-11-6-7-19(2)3)26-18-20-8-5-9-21(17-20)27-22(29)10-12-28-13-15-30-16-14-28/h5,8-9,17,19H,4,6-7,10-16,18H2,1-3H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide has a molecular weight of 417.60 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 111943393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).