3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide

C28H44N4O3 — CID 144610554

IUPAC3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
SMILESCCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NC)c1C)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C28H44N4O3/c1-6-32(25-11-9-24(10-12-25)30(4)14-17-34-5)27-21-23(20-26(22(27)2)28(33)29-3)8-7-13-31-15-18-35-19-16-31/h20-21,24-25H,6,9-19H2,1-5H3,(H,29,33)
InChIKeyMNFVFOSQKHRBJE-UHFFFAOYSA-N
MW484.69 g/mol
LogP2.75
Rot. Bonds9

About 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide

3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide (PubChem CID 144610554) has the molecular formula C28H44N4O3 and a molecular weight of 484.69 g/mol. Its IUPAC name is 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide.

Molecular Properties

Compound Name3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
PubChem CID144610554
Molecular FormulaC28H44N4O3
Molecular Weight484.69 g/mol
Exact Mass484.34
IUPAC Name3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
SMILESCCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NC)c1C)C1CCC(N(C)CCOC)CC1
InChIInChI=1S/C28H44N4O3/c1-6-32(25-11-9-24(10-12-25)30(4)14-17-34-5)27-21-23(20-26(22(27)2)28(33)29-3)8-7-13-31-15-18-35-19-16-31/h20-21,24-25H,6,9-19H2,1-5H3,(H,29,33)
InChIKeyMNFVFOSQKHRBJE-UHFFFAOYSA-N
XLogP2.75
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.69
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(azepan-1-yl)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methylbenzamide
CID 90143672
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
CID 90143619
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
5-(4-butoxyphenyl)-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide;methane
CID 159508406
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(propoxymethyl)phenyl]benzamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-2-methyl-5-[4-(3-piperidin-1-ylprop-1-ynyl)phenyl]benzamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
CID 159930664
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]hexan-2-yl]-2-methyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide
CID 123950606
5-[3-(dimethylamino)prop-1-ynyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methylbenzamide
CID 146899483
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[3-(3-hydroxypiperidin-1-yl)prop-1-ynyl]-2-methylbenzamide
CID 123923674
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
methyl 3-[ethyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]-5-(3-hydroxyprop-1-ynyl)-2-methylbenzoate
CID 86715567
methyl 3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methyl-5-[3-(methylamino)prop-1-ynyl]benzoate
CID 123610333
methyl 5-[3-(dimethylamino)prop-1-ynyl]-3-[ethyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-2-methylbenzoate
CID 90150848

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?
The IUPAC name of 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide (CID 144610554) is 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide.
What is the SMILES notation for 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?
The canonical SMILES for 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide is CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NC)c1C)C1CCC(N(C)CCOC)CC1.
What is the InChIKey of 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?
The InChIKey is MNFVFOSQKHRBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O3/c1-6-32(25-11-9-24(10-12-25)30(4)14-17-34-5)27-21-23(20-26(22(27)2)28(33)29-3)8-7-13-31-15-18-35-19-16-31/h20-21,24-25H,6,9-19H2,1-5H3,(H,29,33).
What are the key properties of 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide?
3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide has a molecular weight of 484.69 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]amino]-N,2-dimethyl-5-(3-morpholin-4-ylprop-1-ynyl)benzamide is sourced from PubChem (CID 144610554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).