4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine

C25H39N3O2 — CID 123476810

IUPAC4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine
SMILESCCN(c1cc(C#CCN2CCOCC2)ccc1C)C1CCC(NCCOC)CC1
InChIInChI=1S/C25H39N3O2/c1-4-28(24-11-9-23(10-12-24)26-13-17-29-3)25-20-22(8-7-21(25)2)6-5-14-27-15-18-30-19-16-27/h7-8,20,23-24,26H,4,9-19H2,1-3H3
InChIKeyGHRCEAFDZYZPLH-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.05
Rot. Bonds8

About 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine

4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine (PubChem CID 123476810) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine
PubChem CID123476810
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine
SMILESCCN(c1cc(C#CCN2CCOCC2)ccc1C)C1CCC(NCCOC)CC1
InChIInChI=1S/C25H39N3O2/c1-4-28(24-11-9-23(10-12-24)26-13-17-29-3)25-20-22(8-7-21(25)2)6-5-14-27-15-18-30-19-16-27/h7-8,20,23-24,26H,4,9-19H2,1-3H3
InChIKeyGHRCEAFDZYZPLH-UHFFFAOYSA-N
XLogP3.05
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-Methylbenzyl)(4-morpholin-4-ylphenyl)amine
CID 961186
(2-(Morpholin-4-yl)phenyl)methanamine
CID 2776563
N-[[4-(1,2-dihydroquinolin-7-yl)phenyl]methyl]-2-morpholin-4-ylethanamine
CID 137659255
N-(2,5-dimethylphenyl)-3-morpholin-4-ylpropanamide
CID 739967
N-[1-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]propan-2-yl]acetamide
CID 90429533
(3-Morpholinophenyl)methylamine
CID 2795550
3-(2,6-dimethylmorpholin-4-yl)-N-(2,5-dimethylphenyl)propanamide
CID 3236824
(4-Isopropyl-benzyl)-(4-morpholin-4-yl-phenyl)-amine
CID 653518
N-(2-fluorobenzyl)-4-(morpholin-4-yl)aniline
CID 834706
N-(2,5-dimethylphenyl)-N'-[3-(4-morpholinyl)propyl]ethanediamide
CID 2198640
(R)-1-(3-Morpholin-4-YL-phenyl)-ethylamine
CID 42551788
4-iodo-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]aniline
CID 118714434

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine (CID 123476810) is 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine is CCN(c1cc(C#CCN2CCOCC2)ccc1C)C1CCC(NCCOC)CC1.
What is the InChIKey of 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine?
The InChIKey is GHRCEAFDZYZPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-4-28(24-11-9-23(10-12-24)26-13-17-29-3)25-20-22(8-7-21(25)2)6-5-14-27-15-18-30-19-16-27/h7-8,20,23-24,26H,4,9-19H2,1-3H3.
What are the key properties of 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine?
4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine has a molecular weight of 413.61 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-1-N-(2-methoxyethyl)-4-N-[2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)phenyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123476810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).